3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(3,4-difluoroanilino)phenyl]pentanoic acid

C27H36F2N2O2 — CID 130297688

IUPAC3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(3,4-difluoroanilino)phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(NC(C(C)C)C2CCCCC2)c(Nc2ccc(F)c(F)c2)c1
InChIInChI=1S/C27H36F2N2O2/c1-4-18(15-26(32)33)20-10-13-24(31-27(17(2)3)19-8-6-5-7-9-19)25(14-20)30-21-11-12-22(28)23(29)16-21/h10-14,16-19,27,30-31H,4-9,15H2,1-3H3,(H,32,33)
InChIKeyBUTDXQWIZOYASM-UHFFFAOYSA-N
MW458.59 g/mol
LogP7.69
Rot. Bonds10

About 3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(3,4-difluoroanilino)phenyl]pentanoic acid

3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(3,4-difluoroanilino)phenyl]pentanoic acid (PubChem CID 130297688) has the molecular formula C27H36F2N2O2 and a molecular weight of 458.59 g/mol. Its IUPAC name is 3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(3,4-difluoroanilino)phenyl]pentanoic acid.

Molecular Properties

Compound Name3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(3,4-difluoroanilino)phenyl]pentanoic acid
PubChem CID130297688
Molecular FormulaC27H36F2N2O2
Molecular Weight458.59 g/mol
Exact Mass458.27
IUPAC Name3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(3,4-difluoroanilino)phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(NC(C(C)C)C2CCCCC2)c(Nc2ccc(F)c(F)c2)c1
InChIInChI=1S/C27H36F2N2O2/c1-4-18(15-26(32)33)20-10-13-24(31-27(17(2)3)19-8-6-5-7-9-19)25(14-20)30-21-11-12-22(28)23(29)16-21/h10-14,16-19,27,30-31H,4-9,15H2,1-3H3,(H,32,33)
InChIKeyBUTDXQWIZOYASM-UHFFFAOYSA-N
XLogP7.69
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 57.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(4-methylanilino)phenyl]pentanoic acid
CID 122586676
3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-5-[(4-ethoxyphenyl)carbamoylamino]-2-fluorophenyl]pentanoic acid
CID 122588088
3-[3-(4-cyanoanilino)-4-[1-(1,1-dioxothian-4-yl)ethylamino]phenyl]pentanoic acid
CID 130297697
3-[3-(4-chloro-2-fluoroanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pentanoic acid
CID 122587231
3-[4-(1-cyclopropylbutan-2-ylamino)-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid
CID 122587097
(3R)-3-[3-(4-chloroanilino)-4-[(1R)-1-methoxyethyl]phenyl]pentanoic acid
CID 146430891
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(4-ethoxyanilino)phenyl]pentanoic acid
CID 122586992
3-[3-(4-fluoroanilino)-4-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]phenyl]pentanoic acid
CID 122586535
3-[3-(4-chloroanilino)-4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]pentanoic acid
CID 146423480
3-[5-anilino-4-[cyclohexyl(2-methylpropyl)amino]-2-fluorophenyl]pentanoic acid
CID 122588042
3-cyclobutyl-3-(3,4-difluorophenyl)propanoic acid
CID 82292705
3-[3-(4-chloroanilino)-4-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid
CID 146422184

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(3,4-difluoroanilino)phenyl]pentanoic acid?
The IUPAC name of 3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(3,4-difluoroanilino)phenyl]pentanoic acid (CID 130297688) is 3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(3,4-difluoroanilino)phenyl]pentanoic acid.
What is the SMILES notation for 3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(3,4-difluoroanilino)phenyl]pentanoic acid?
The canonical SMILES for 3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(3,4-difluoroanilino)phenyl]pentanoic acid is CCC(CC(=O)O)c1ccc(NC(C(C)C)C2CCCCC2)c(Nc2ccc(F)c(F)c2)c1.
What is the InChIKey of 3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(3,4-difluoroanilino)phenyl]pentanoic acid?
The InChIKey is BUTDXQWIZOYASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2N2O2/c1-4-18(15-26(32)33)20-10-13-24(31-27(17(2)3)19-8-6-5-7-9-19)25(14-20)30-21-11-12-22(28)23(29)16-21/h10-14,16-19,27,30-31H,4-9,15H2,1-3H3,(H,32,33).
What are the key properties of 3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(3,4-difluoroanilino)phenyl]pentanoic acid?
3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(3,4-difluoroanilino)phenyl]pentanoic acid has a molecular weight of 458.59 g/mol, XLogP of 7.69, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-cyclohexyl-2-methylpropyl)amino]-3-(3,4-difluoroanilino)phenyl]pentanoic acid is sourced from PubChem (CID 130297688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).