[1-[3-(4-chloro-2-fluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutyl] formate

C26H32ClFN2O3 — CID 153448562

IUPAC[1-[3-(4-chloro-2-fluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutyl] formate
SMILESCC(C)CN(c1ccc(C2(OC=O)CCC2)cc1Nc1ccc(Cl)cc1F)C1CCOCC1
InChIInChI=1S/C26H32ClFN2O3/c1-18(2)16-30(21-8-12-32-13-9-21)25-7-4-19(26(33-17-31)10-3-11-26)14-24(25)29-23-6-5-20(27)15-22(23)28/h4-7,14-15,17-18,21,29H,3,8-13,16H2,1-2H3
InChIKeyCLRGRQGSRMJSHM-UHFFFAOYSA-N
MW475.00 g/mol
LogP6.42
Rot. Bonds9

About [1-[3-(4-chloro-2-fluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutyl] formate

[1-[3-(4-chloro-2-fluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutyl] formate (PubChem CID 153448562) has the molecular formula C26H32ClFN2O3 and a molecular weight of 475.00 g/mol. Its IUPAC name is [1-[3-(4-chloro-2-fluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutyl] formate.

Molecular Properties

Compound Name[1-[3-(4-chloro-2-fluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutyl] formate
PubChem CID153448562
Molecular FormulaC26H32ClFN2O3
Molecular Weight475.00 g/mol
Exact Mass474.21
IUPAC Name[1-[3-(4-chloro-2-fluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutyl] formate
SMILESCC(C)CN(c1ccc(C2(OC=O)CCC2)cc1Nc1ccc(Cl)cc1F)C1CCOCC1
InChIInChI=1S/C26H32ClFN2O3/c1-18(2)16-30(21-8-12-32-13-9-21)25-7-4-19(26(33-17-31)10-3-11-26)14-24(25)29-23-6-5-20(27)15-22(23)28/h4-7,14-15,17-18,21,29H,3,8-13,16H2,1-2H3
InChIKeyCLRGRQGSRMJSHM-UHFFFAOYSA-N
XLogP6.42
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.00
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[1-[3-(2,4-difluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutyl] formate
CID 153448572
[1-[3-amino-4-[(4,4-difluorocyclohexyl)-(2-methylpropyl)amino]phenyl]cyclopentyl] formate
CID 153448524
3-[3-(4-chloro-2-fluoroanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pentanoic acid
CID 122587231
[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
1-[3-[[6-(methoxymethyl)-3-pyridinyl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde
CID 137393302
1-[4-[cyclohexyl(2-methoxyethyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenyl]cyclobutane-1-carboxylic acid;[1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenyl]cyclobutyl] formate;1-[4-[ethyl(oxan-4-yl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-4-[(2-methoxy-2-methylpropyl)-(2-methylpropyl)amino]phenyl]cyclobutane-1-carboxylic acid;1-[3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutane-1-carboxylic acid
CID 163637773
1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carbaldehyde;N-methylsulfanylmethanamine
CID 142509418
1-[1-[3-[(2-methoxypyrimidin-5-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropyl]ethanone
CID 157217063
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
2-N-(5-chloro-2-pyridinyl)-6-(1-methylcyclopropyl)-3-N-(2-methylpropyl)-3-N-(oxan-4-yl)pyridine-2,3-diamine;N-methylsulfanylformamide
CID 142509438
2-[3-[(5-chloro-2-pyridinyl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-2-methyl-N-(trifluoromethylsulfonyl)propanamide
CID 155658315
methyl 1-[3-[(cyclopropanecarbonylamino)carbamothioylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carboxylate
CID 137373217

Frequently Asked Questions

What is the IUPAC name of [1-[3-(4-chloro-2-fluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutyl] formate?
The IUPAC name of [1-[3-(4-chloro-2-fluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutyl] formate (CID 153448562) is [1-[3-(4-chloro-2-fluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutyl] formate.
What is the SMILES notation for [1-[3-(4-chloro-2-fluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutyl] formate?
The canonical SMILES for [1-[3-(4-chloro-2-fluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutyl] formate is CC(C)CN(c1ccc(C2(OC=O)CCC2)cc1Nc1ccc(Cl)cc1F)C1CCOCC1.
What is the InChIKey of [1-[3-(4-chloro-2-fluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutyl] formate?
The InChIKey is CLRGRQGSRMJSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN2O3/c1-18(2)16-30(21-8-12-32-13-9-21)25-7-4-19(26(33-17-31)10-3-11-26)14-24(25)29-23-6-5-20(27)15-22(23)28/h4-7,14-15,17-18,21,29H,3,8-13,16H2,1-2H3.
What are the key properties of [1-[3-(4-chloro-2-fluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutyl] formate?
[1-[3-(4-chloro-2-fluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutyl] formate has a molecular weight of 475.00 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(4-chloro-2-fluoroanilino)-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclobutyl] formate is sourced from PubChem (CID 153448562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).