3-[3-(4-chloro-2-fluoroanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pentanoic acid

C27H36ClFN2O2 — CID 122587231

IUPAC3-[3-(4-chloro-2-fluoroanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(N(CC(C)C)C2CCCCC2)c(Nc2ccc(Cl)cc2F)c1
InChIInChI=1S/C27H36ClFN2O2/c1-4-19(15-27(32)33)20-10-13-26(31(17-18(2)3)22-8-6-5-7-9-22)25(14-20)30-24-12-11-21(28)16-23(24)29/h10-14,16,18-19,22,30H,4-9,15,17H2,1-3H3,(H,32,33)
InChIKeyWSYZZIWBULSJLF-UHFFFAOYSA-N
MW475.05 g/mol
LogP7.99
Rot. Bonds10

About 3-[3-(4-chloro-2-fluoroanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pentanoic acid

3-[3-(4-chloro-2-fluoroanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pentanoic acid (PubChem CID 122587231) has the molecular formula C27H36ClFN2O2 and a molecular weight of 475.05 g/mol. Its IUPAC name is 3-[3-(4-chloro-2-fluoroanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pentanoic acid.

Molecular Properties

Compound Name3-[3-(4-chloro-2-fluoroanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pentanoic acid
PubChem CID122587231
Molecular FormulaC27H36ClFN2O2
Molecular Weight475.05 g/mol
Exact Mass474.24
IUPAC Name3-[3-(4-chloro-2-fluoroanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(N(CC(C)C)C2CCCCC2)c(Nc2ccc(Cl)cc2F)c1
InChIInChI=1S/C27H36ClFN2O2/c1-4-19(15-27(32)33)20-10-13-26(31(17-18(2)3)22-8-6-5-7-9-22)25(14-20)30-24-12-11-21(28)16-23(24)29/h10-14,16,18-19,22,30H,4-9,15,17H2,1-3H3,(H,32,33)
InChIKeyWSYZZIWBULSJLF-UHFFFAOYSA-N
XLogP7.99
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.05
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(4-ethoxyanilino)phenyl]pentanoic acid
CID 122586992
3-[5-anilino-4-[cyclohexyl(2-methylpropyl)amino]-2-fluorophenyl]pentanoic acid
CID 122588042
3-[4-[cyclohexyl(ethyl)amino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122586945
3-[4-[cyclohexyl(3-methylbutyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid
CID 122587341
methyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoate
CID 135171762
(3R)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]phenyl]pentanoic acid
CID 122586600
(3S)-3-[4-[cyclohexyl-(2-hydroxy-2-methylpropyl)amino]-3-[(5-ethylpyrimidin-2-yl)amino]phenyl]pentanoic acid
CID 122587695
(3R)-3-[3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 135152989
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(4-ethoxyphenyl)acetyl]amino]phenyl]-4-methoxybutanoic acid
CID 122587483
3-[3-(carbamothioylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoic acid
CID 126722275
(3S)-3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)phenyl]-5-cyclopenta-2,4-dien-1-ylpentanoic acid
CID 163779027
(3R)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid
CID 126722190

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloro-2-fluoroanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pentanoic acid?
The IUPAC name of 3-[3-(4-chloro-2-fluoroanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pentanoic acid (CID 122587231) is 3-[3-(4-chloro-2-fluoroanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pentanoic acid.
What is the SMILES notation for 3-[3-(4-chloro-2-fluoroanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pentanoic acid?
The canonical SMILES for 3-[3-(4-chloro-2-fluoroanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pentanoic acid is CCC(CC(=O)O)c1ccc(N(CC(C)C)C2CCCCC2)c(Nc2ccc(Cl)cc2F)c1.
What is the InChIKey of 3-[3-(4-chloro-2-fluoroanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pentanoic acid?
The InChIKey is WSYZZIWBULSJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClFN2O2/c1-4-19(15-27(32)33)20-10-13-26(31(17-18(2)3)22-8-6-5-7-9-22)25(14-20)30-24-12-11-21(28)16-23(24)29/h10-14,16,18-19,22,30H,4-9,15,17H2,1-3H3,(H,32,33).
What are the key properties of 3-[3-(4-chloro-2-fluoroanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pentanoic acid?
3-[3-(4-chloro-2-fluoroanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pentanoic acid has a molecular weight of 475.05 g/mol, XLogP of 7.99, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloro-2-fluoroanilino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]pentanoic acid is sourced from PubChem (CID 122587231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).