4-[2-(N-[(1R)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-[2,2-difluoro-2-(2-fluorophenyl)acetyl]piperidine-4-carboxylic acid

C28H29F5N2O4 — CID 175966846

IUPAC4-[2-(N-[(1R)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-[2,2-difluoro-2-(2-fluorophenyl)acetyl]piperidine-4-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCN(C(=O)C(F)(F)c2ccccc2F)CC1)N(c1ccccc1)[C@@H]1CCCC(F)(F)C1
InChIInChI=1S/C28H29F5N2O4/c29-22-11-5-4-10-21(22)28(32,33)24(37)34-15-13-26(14-16-34,25(38)39)18-23(36)35(19-7-2-1-3-8-19)20-9-6-12-27(30,31)17-20/h1-5,7-8,10-11,20H,6,9,12-18H2,(H,38,39)/t20-/m1/s1
InChIKeyPQJZUCYBYXBOSG-HXUWFJFHSA-N
MW552.54 g/mol
LogP5.61
Rot. Bonds7

About 4-[2-(N-[(1R)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-[2,2-difluoro-2-(2-fluorophenyl)acetyl]piperidine-4-carboxylic acid

4-[2-(N-[(1R)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-[2,2-difluoro-2-(2-fluorophenyl)acetyl]piperidine-4-carboxylic acid (PubChem CID 175966846) has the molecular formula C28H29F5N2O4 and a molecular weight of 552.54 g/mol. Its IUPAC name is 4-[2-(N-[(1R)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-[2,2-difluoro-2-(2-fluorophenyl)acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[2-(N-[(1R)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-[2,2-difluoro-2-(2-fluorophenyl)acetyl]piperidine-4-carboxylic acid
PubChem CID175966846
Molecular FormulaC28H29F5N2O4
Molecular Weight552.54 g/mol
Exact Mass552.20
IUPAC Name4-[2-(N-[(1R)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-[2,2-difluoro-2-(2-fluorophenyl)acetyl]piperidine-4-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCN(C(=O)C(F)(F)c2ccccc2F)CC1)N(c1ccccc1)[C@@H]1CCCC(F)(F)C1
InChIInChI=1S/C28H29F5N2O4/c29-22-11-5-4-10-21(22)28(32,33)24(37)34-15-13-26(14-16-34,25(38)39)18-23(36)35(19-7-2-1-3-8-19)20-9-6-12-27(30,31)17-20/h1-5,7-8,10-11,20H,6,9,12-18H2,(H,38,39)/t20-/m1/s1
InChIKeyPQJZUCYBYXBOSG-HXUWFJFHSA-N
XLogP5.61
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.54
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[2-(N-[(1R)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-[2,2-difluoro-2-(2-fluorophenyl)acetyl]piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(N-[(1R)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-[2,2-difluoro-2-(2-fluorophenyl)acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-[2-(N-[(1R)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-[2,2-difluoro-2-(2-fluorophenyl)acetyl]piperidine-4-carboxylic acid (CID 175966846) is 4-[2-(N-[(1R)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-[2,2-difluoro-2-(2-fluorophenyl)acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[2-(N-[(1R)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-[2,2-difluoro-2-(2-fluorophenyl)acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-[2-(N-[(1R)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-[2,2-difluoro-2-(2-fluorophenyl)acetyl]piperidine-4-carboxylic acid is O=C(CC1(C(=O)O)CCN(C(=O)C(F)(F)c2ccccc2F)CC1)N(c1ccccc1)[C@@H]1CCCC(F)(F)C1.
What is the InChIKey of 4-[2-(N-[(1R)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-[2,2-difluoro-2-(2-fluorophenyl)acetyl]piperidine-4-carboxylic acid?
The InChIKey is PQJZUCYBYXBOSG-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H29F5N2O4/c29-22-11-5-4-10-21(22)28(32,33)24(37)34-15-13-26(14-16-34,25(38)39)18-23(36)35(19-7-2-1-3-8-19)20-9-6-12-27(30,31)17-20/h1-5,7-8,10-11,20H,6,9,12-18H2,(H,38,39)/t20-/m1/s1.
What are the key properties of 4-[2-(N-[(1R)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-[2,2-difluoro-2-(2-fluorophenyl)acetyl]piperidine-4-carboxylic acid?
4-[2-(N-[(1R)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-[2,2-difluoro-2-(2-fluorophenyl)acetyl]piperidine-4-carboxylic acid has a molecular weight of 552.54 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(N-[(1R)-3,3-difluorocyclohexyl]anilino)-2-oxoethyl]-1-[2,2-difluoro-2-(2-fluorophenyl)acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 175966846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).