(3R,4R)-4-[(4-chlorobenzoyl)amino]-3-(3,4-difluorophenyl)piperidine-1-carboxylic acid

C19H17ClF2N2O3 — CID 68936497

IUPAC(3R,4R)-4-[(4-chlorobenzoyl)amino]-3-(3,4-difluorophenyl)piperidine-1-carboxylic acid
SMILESO=C(N[C@@H]1CCN(C(=O)O)C[C@H]1c1ccc(F)c(F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClF2N2O3/c20-13-4-1-11(2-5-13)18(25)23-17-7-8-24(19(26)27)10-14(17)12-3-6-15(21)16(22)9-12/h1-6,9,14,17H,7-8,10H2,(H,23,25)(H,26,27)/t14-,17+/m0/s1
InChIKeyVCVIZAQKZKCALM-WMLDXEAASA-N
MW394.81 g/mol
LogP3.88
Rot. Bonds3

About (3R,4R)-4-[(4-chlorobenzoyl)amino]-3-(3,4-difluorophenyl)piperidine-1-carboxylic acid

(3R,4R)-4-[(4-chlorobenzoyl)amino]-3-(3,4-difluorophenyl)piperidine-1-carboxylic acid (PubChem CID 68936497) has the molecular formula C19H17ClF2N2O3 and a molecular weight of 394.81 g/mol. Its IUPAC name is (3R,4R)-4-[(4-chlorobenzoyl)amino]-3-(3,4-difluorophenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[(4-chlorobenzoyl)amino]-3-(3,4-difluorophenyl)piperidine-1-carboxylic acid
PubChem CID68936497
Molecular FormulaC19H17ClF2N2O3
Molecular Weight394.81 g/mol
Exact Mass394.09
IUPAC Name(3R,4R)-4-[(4-chlorobenzoyl)amino]-3-(3,4-difluorophenyl)piperidine-1-carboxylic acid
SMILESO=C(N[C@@H]1CCN(C(=O)O)C[C@H]1c1ccc(F)c(F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClF2N2O3/c20-13-4-1-11(2-5-13)18(25)23-17-7-8-24(19(26)27)10-14(17)12-3-6-15(21)16(22)9-12/h1-6,9,14,17H,7-8,10H2,(H,23,25)(H,26,27)/t14-,17+/m0/s1
InChIKeyVCVIZAQKZKCALM-WMLDXEAASA-N
XLogP3.88
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.81
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(4-chlorobenzoyl)amino]-3-(3,4-difluorophenyl)piperidine-1-carboxylic acid?
The IUPAC name of (3R,4R)-4-[(4-chlorobenzoyl)amino]-3-(3,4-difluorophenyl)piperidine-1-carboxylic acid (CID 68936497) is (3R,4R)-4-[(4-chlorobenzoyl)amino]-3-(3,4-difluorophenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[(4-chlorobenzoyl)amino]-3-(3,4-difluorophenyl)piperidine-1-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[(4-chlorobenzoyl)amino]-3-(3,4-difluorophenyl)piperidine-1-carboxylic acid is O=C(N[C@@H]1CCN(C(=O)O)C[C@H]1c1ccc(F)c(F)c1)c1ccc(Cl)cc1.
What is the InChIKey of (3R,4R)-4-[(4-chlorobenzoyl)amino]-3-(3,4-difluorophenyl)piperidine-1-carboxylic acid?
The InChIKey is VCVIZAQKZKCALM-WMLDXEAASA-N. The full InChI is InChI=1S/C19H17ClF2N2O3/c20-13-4-1-11(2-5-13)18(25)23-17-7-8-24(19(26)27)10-14(17)12-3-6-15(21)16(22)9-12/h1-6,9,14,17H,7-8,10H2,(H,23,25)(H,26,27)/t14-,17+/m0/s1.
What are the key properties of (3R,4R)-4-[(4-chlorobenzoyl)amino]-3-(3,4-difluorophenyl)piperidine-1-carboxylic acid?
(3R,4R)-4-[(4-chlorobenzoyl)amino]-3-(3,4-difluorophenyl)piperidine-1-carboxylic acid has a molecular weight of 394.81 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[(4-chlorobenzoyl)amino]-3-(3,4-difluorophenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 68936497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).