1-[3-(3-chloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-(4-chloro-3-fluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[(5-chloro-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;2-[3-(4-cyanoanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]acetic acid

C102H128Cl3FN10O11 — CID 160579825

IUPAC1-[3-(3-chloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-(4-chloro-3-fluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[(5-chloro-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;2-[3-(4-cyanoanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]acetic acid
SMILESCC(C)CN(c1ccc(C2(C(=O)O)CCC2)cc1Nc1ccc(Cl)c(F)c1)C1CCOCC1.CC(C)CN(c1ccc(C2(C(=O)O)CCC2)cc1Nc1ccc(Cl)cn1)C1CCOCC1.CC(C)CN(c1ccc(C2(C(=O)O)CCC2)cc1Nc1cccc(Cl)c1)C1CCOCC1.CC(C)CN(c1ccc(CC(=O)O)cc1Nc1ccc(C#N)cc1)C1CCCCC1
InChIInChI=1S/C26H32ClFN2O3.C26H33ClN2O3.C25H32ClN3O3.C25H31N3O2/c1-17(2)16-30(20-8-12-33-13-9-20)24-7-4-18(26(25(31)32)10-3-11-26)14-23(24)29-19-5-6-21(27)22(28)15-19;1-18(2)17-29(22-9-13-32-14-10-22)24-8-7-19(26(25(30)31)11-4-12-26)15-23(24)28-21-6-3-5-20(27)16-21;1-17(2)16-29(20-8-12-32-13-9-20)22-6-4-18(25(24(30)31)10-3-11-25)14-21(22)28-23-7-5-19(26)15-27-23;1-18(2)17-28(22-6-4-3-5-7-22)24-13-10-20(15-25(29)30)14-23(24)27-21-11-8-19(16-26)9-12-21/h4-7,14-15,17,20,29H,3,8-13,16H2,1-2H3,(H,31,32);3,5-8,15-16,18,22,28H,4,9-14,17H2,1-2H3,(H,30,31);4-7,14-15,17,20H,3,8-13,16H2,1-2H3,(H,27,28)(H,30,31);8-14,18,22,27H,3-7,15,17H2,1-2H3,(H,29,30)
InChIKeyRBQBNHJTCADJIF-UHFFFAOYSA-N
MW1795.56 g/mol
LogP23.95
Rot. Bonds32

About 1-[3-(3-chloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-(4-chloro-3-fluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[(5-chloro-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;2-[3-(4-cyanoanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]acetic acid

1-[3-(3-chloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-(4-chloro-3-fluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[(5-chloro-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;2-[3-(4-cyanoanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]acetic acid (PubChem CID 160579825) has the molecular formula C102H128Cl3FN10O11 and a molecular weight of 1795.56 g/mol. Its IUPAC name is 1-[3-(3-chloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-(4-chloro-3-fluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[(5-chloro-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;2-[3-(4-cyanoanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name1-[3-(3-chloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-(4-chloro-3-fluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[(5-chloro-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;2-[3-(4-cyanoanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]acetic acid
PubChem CID160579825
Molecular FormulaC102H128Cl3FN10O11
Molecular Weight1795.56 g/mol
Exact Mass1792.88
IUPAC Name1-[3-(3-chloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-(4-chloro-3-fluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[(5-chloro-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;2-[3-(4-cyanoanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]acetic acid
SMILESCC(C)CN(c1ccc(C2(C(=O)O)CCC2)cc1Nc1ccc(Cl)c(F)c1)C1CCOCC1.CC(C)CN(c1ccc(C2(C(=O)O)CCC2)cc1Nc1ccc(Cl)cn1)C1CCOCC1.CC(C)CN(c1ccc(C2(C(=O)O)CCC2)cc1Nc1cccc(Cl)c1)C1CCOCC1.CC(C)CN(c1ccc(CC(=O)O)cc1Nc1ccc(C#N)cc1)C1CCCCC1
InChIInChI=1S/C26H32ClFN2O3.C26H33ClN2O3.C25H32ClN3O3.C25H31N3O2/c1-17(2)16-30(20-8-12-33-13-9-20)24-7-4-18(26(25(31)32)10-3-11-26)14-23(24)29-19-5-6-21(27)22(28)15-19;1-18(2)17-29(22-9-13-32-14-10-22)24-8-7-19(26(25(30)31)11-4-12-26)15-23(24)28-21-6-3-5-20(27)16-21;1-17(2)16-29(20-8-12-32-13-9-20)22-6-4-18(25(24(30)31)10-3-11-25)14-21(22)28-23-7-5-19(26)15-27-23;1-18(2)17-28(22-6-4-3-5-7-22)24-13-10-20(15-25(29)30)14-23(24)27-21-11-8-19(16-26)9-12-21/h4-7,14-15,17,20,29H,3,8-13,16H2,1-2H3,(H,31,32);3,5-8,15-16,18,22,28H,4,9-14,17H2,1-2H3,(H,30,31);4-7,14-15,17,20H,3,8-13,16H2,1-2H3,(H,27,28)(H,30,31);8-14,18,22,27H,3-7,15,17H2,1-2H3,(H,29,30)
InChIKeyRBQBNHJTCADJIF-UHFFFAOYSA-N
XLogP23.95
TPSA274.65 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds32
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001795.56
LogP ≤ 523.95
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Analyze 1-[3-(3-chloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-(4-chloro-3-fluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[(5-chloro-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;2-[3-(4-cyanoanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]acetic acid with MolForge

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Related Compounds

1-[4-[bis(2-methylpropyl)amino]-3-[(5-chloro-2-pyridinyl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[6-[bis(2-methylpropyl)amino]-5-[(5-cyano-2-pyridinyl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;2-[3-(4-chloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]acetic acid;1-[3-(3,5-dichloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid
CID 160515772
1-[3-[(5-chloro-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[5-(4-cyanoanilino)-6-[cyclopropylmethyl(propan-2-yl)amino]-3-pyridinyl]cyclobutane-1-carboxylic acid;1-[3-[(5-cyano-2-pyridinyl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid
CID 161375466
2-[3-(4-cyanoanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid
CID 130331121
[1-[3-(4-chloro-2-fluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutyl] formate
CID 153448562
2-[3-[(5-chloro-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-2-methyl-N-(trifluoromethylsulfonyl)propanamide
CID 155658315
1-[1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropyl]ethanone
CID 157217063
1-[1-[6-[(5-chloro-2-pyridinyl)amino]-5-[2-methylpropyl(oxan-4-yl)amino]-2-pyridinyl]cyclopropyl]-2-methylsulfonylethanone
CID 160963735
1-[6-[(5-chloro-2-pyridinyl)amino]-5-[2-methylpropyl(oxan-4-yl)amino]-2-pyridinyl]-N-methylsulfonylcyclopropane-1-carboxamide
CID 155658313
[1-[3-(4-cyanoanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutyl] formate;1-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propyl formate;[1-[3-(4-ethoxyanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutyl] formate;[1-[4-[2-methylpropyl(oxan-4-yl)amino]-3-(pyrimidin-5-ylamino)phenyl]cyclobutyl] formate
CID 159014026
(3R)-3-[5-[(5-chloro-2-pyridinyl)amino]-6-[cyclohexyl(2-methylpropyl)amino]-3-pyridinyl]butanoic acid
CID 135151836
3-[5-anilino-4-[cyclohexyl(2-methylpropyl)amino]-2-fluorophenyl]pentanoic acid
CID 122588042
(4R)-4-[5-[(5-chloro-2-pyridinyl)amino]-6-[2-methylpropyl(oxan-4-yl)amino]-3-pyridinyl]pentan-2-one
CID 157076445

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-(4-chloro-3-fluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[(5-chloro-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;2-[3-(4-cyanoanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]acetic acid?
The IUPAC name of 1-[3-(3-chloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-(4-chloro-3-fluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[(5-chloro-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;2-[3-(4-cyanoanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]acetic acid (CID 160579825) is 1-[3-(3-chloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-(4-chloro-3-fluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[(5-chloro-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;2-[3-(4-cyanoanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]acetic acid.
What is the SMILES notation for 1-[3-(3-chloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-(4-chloro-3-fluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[(5-chloro-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;2-[3-(4-cyanoanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]acetic acid?
The canonical SMILES for 1-[3-(3-chloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-(4-chloro-3-fluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[(5-chloro-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;2-[3-(4-cyanoanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]acetic acid is CC(C)CN(c1ccc(C2(C(=O)O)CCC2)cc1Nc1ccc(Cl)c(F)c1)C1CCOCC1.CC(C)CN(c1ccc(C2(C(=O)O)CCC2)cc1Nc1ccc(Cl)cn1)C1CCOCC1.CC(C)CN(c1ccc(C2(C(=O)O)CCC2)cc1Nc1cccc(Cl)c1)C1CCOCC1.CC(C)CN(c1ccc(CC(=O)O)cc1Nc1ccc(C#N)cc1)C1CCCCC1.
What is the InChIKey of 1-[3-(3-chloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-(4-chloro-3-fluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[(5-chloro-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;2-[3-(4-cyanoanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]acetic acid?
The InChIKey is RBQBNHJTCADJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN2O3.C26H33ClN2O3.C25H32ClN3O3.C25H31N3O2/c1-17(2)16-30(20-8-12-33-13-9-20)24-7-4-18(26(25(31)32)10-3-11-26)14-23(24)29-19-5-6-21(27)22(28)15-19;1-18(2)17-29(22-9-13-32-14-10-22)24-8-7-19(26(25(30)31)11-4-12-26)15-23(24)28-21-6-3-5-20(27)16-21;1-17(2)16-29(20-8-12-32-13-9-20)22-6-4-18(25(24(30)31)10-3-11-25)14-21(22)28-23-7-5-19(26)15-27-23;1-18(2)17-28(22-6-4-3-5-7-22)24-13-10-20(15-25(29)30)14-23(24)27-21-11-8-19(16-26)9-12-21/h4-7,14-15,17,20,29H,3,8-13,16H2,1-2H3,(H,31,32);3,5-8,15-16,18,22,28H,4,9-14,17H2,1-2H3,(H,30,31);4-7,14-15,17,20H,3,8-13,16H2,1-2H3,(H,27,28)(H,30,31);8-14,18,22,27H,3-7,15,17H2,1-2H3,(H,29,30).
What are the key properties of 1-[3-(3-chloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-(4-chloro-3-fluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[(5-chloro-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;2-[3-(4-cyanoanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]acetic acid?
1-[3-(3-chloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-(4-chloro-3-fluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[(5-chloro-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;2-[3-(4-cyanoanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]acetic acid has a molecular weight of 1795.56 g/mol, XLogP of 23.95, 32 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-(4-chloro-3-fluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[(5-chloro-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid;2-[3-(4-cyanoanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]acetic acid is sourced from PubChem (CID 160579825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).