(2R)-1-[[4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-carboxylic acid

C17H20ClFN2O4S — CID 18727125

IUPAC(2R)-1-[[4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCCN1S(=O)(=O)N1CC=C(c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C17H20ClFN2O4S/c18-14-11-13(4-5-15(14)19)12-6-9-20(10-7-12)26(24,25)21-8-2-1-3-16(21)17(22)23/h4-6,11,16H,1-3,7-10H2,(H,22,23)/t16-/m1/s1
InChIKeyUZCHIJMNFOONOL-MRXNPFEDSA-N
MW402.88 g/mol
LogP2.75
Rot. Bonds4

About (2R)-1-[[4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-carboxylic acid

(2R)-1-[[4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-carboxylic acid (PubChem CID 18727125) has the molecular formula C17H20ClFN2O4S and a molecular weight of 402.88 g/mol. Its IUPAC name is (2R)-1-[[4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[[4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-carboxylic acid
PubChem CID18727125
Molecular FormulaC17H20ClFN2O4S
Molecular Weight402.88 g/mol
Exact Mass402.08
IUPAC Name(2R)-1-[[4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCCN1S(=O)(=O)N1CC=C(c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C17H20ClFN2O4S/c18-14-11-13(4-5-15(14)19)12-6-9-20(10-7-12)26(24,25)21-8-2-1-3-16(21)17(22)23/h4-6,11,16H,1-3,7-10H2,(H,22,23)/t16-/m1/s1
InChIKeyUZCHIJMNFOONOL-MRXNPFEDSA-N
XLogP2.75
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-1-[[4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[2-(3-chlorophenyl)ethylsulfonyl]piperidine-2-carboxylic acid
CID 164632162
(2R)-1-[[4-(4-fluoro-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-carboxylic acid
CID 18727128
1-[[4-(4-fluoro-3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-carboxylic acid
CID 22615646
1-[[4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-carboxylic acid
CID 22615693
2-[4-(3-Chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-cyclohexa-1,5-dien-1-ylpropanoic acid
CID 126553668
1-[(3-Chlorophenyl)-(2,4-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 3254670
1-[(4-Chlorophenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 3263575
1-[(4-Chlorophenyl)-(4-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 3295055
1-[(3-Chlorophenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 3935338
1-[(3-Chlorophenyl)-(4-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 4021314
1-[(3-Chlorophenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 4032766
1-[(2-Chlorophenyl)-(2,4-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 4275068

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[[4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-carboxylic acid (CID 18727125) is (2R)-1-[[4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[[4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[[4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-carboxylic acid is O=C(O)[C@H]1CCCCN1S(=O)(=O)N1CC=C(c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of (2R)-1-[[4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-carboxylic acid?
The InChIKey is UZCHIJMNFOONOL-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H20ClFN2O4S/c18-14-11-13(4-5-15(14)19)12-6-9-20(10-7-12)26(24,25)21-8-2-1-3-16(21)17(22)23/h4-6,11,16H,1-3,7-10H2,(H,22,23)/t16-/m1/s1.
What are the key properties of (2R)-1-[[4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-carboxylic acid?
(2R)-1-[[4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-carboxylic acid has a molecular weight of 402.88 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 18727125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).