(3R,4S)-1-(2-chloro-5-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid

C20H18ClF2NO4 — CID 164689178

IUPAC(3R,4S)-1-(2-chloro-5-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESO=C(c1cc(F)ccc1Cl)N1CC[C@H](O)[C@](Cc2ccc(F)cc2)(C(=O)O)C1
InChIInChI=1S/C20H18ClF2NO4/c21-16-6-5-14(23)9-15(16)18(26)24-8-7-17(25)20(11-24,19(27)28)10-12-1-3-13(22)4-2-12/h1-6,9,17,25H,7-8,10-11H2,(H,27,28)/t17-,20+/m0/s1
InChIKeyXKWAXNAMSULATO-FXAWDEMLSA-N
MW409.82 g/mol
LogP3.14
Rot. Bonds4

About (3R,4S)-1-(2-chloro-5-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid

(3R,4S)-1-(2-chloro-5-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid (PubChem CID 164689178) has the molecular formula C20H18ClF2NO4 and a molecular weight of 409.82 g/mol. Its IUPAC name is (3R,4S)-1-(2-chloro-5-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-(2-chloro-5-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
PubChem CID164689178
Molecular FormulaC20H18ClF2NO4
Molecular Weight409.82 g/mol
Exact Mass409.09
IUPAC Name(3R,4S)-1-(2-chloro-5-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESO=C(c1cc(F)ccc1Cl)N1CC[C@H](O)[C@](Cc2ccc(F)cc2)(C(=O)O)C1
InChIInChI=1S/C20H18ClF2NO4/c21-16-6-5-14(23)9-15(16)18(26)24-8-7-17(25)20(11-24,19(27)28)10-12-1-3-13(22)4-2-12/h1-6,9,17,25H,7-8,10-11H2,(H,27,28)/t17-,20+/m0/s1
InChIKeyXKWAXNAMSULATO-FXAWDEMLSA-N
XLogP3.14
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.82
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-1-(2,5-difluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164699393
(3R,4R)-1-(2,4-difluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164688146
(3R,4R)-1-(2-fluoro-4-methylbenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164694446
(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid
CID 164690836
(3R,4S)-1-(3-fluoro-4-hydroxybenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 166622264
(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164693713
(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1H-indole-7-carbonyl)piperidine-3-carboxylic acid
CID 164690689
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-methoxy-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 164691456
(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-hydroxy-4-methylbenzoyl)piperidine-3-carboxylic acid
CID 166619260
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)piperidine-3-carboxylic acid
CID 164696381
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(5-hydroxypyridine-2-carbonyl)piperidine-3-carboxylic acid
CID 166617407
(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)piperidine-3-carboxylic acid
CID 164689267

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(2-chloro-5-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-(2-chloro-5-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid (CID 164689178) is (3R,4S)-1-(2-chloro-5-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-(2-chloro-5-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-(2-chloro-5-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid is O=C(c1cc(F)ccc1Cl)N1CC[C@H](O)[C@](Cc2ccc(F)cc2)(C(=O)O)C1.
What is the InChIKey of (3R,4S)-1-(2-chloro-5-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
The InChIKey is XKWAXNAMSULATO-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H18ClF2NO4/c21-16-6-5-14(23)9-15(16)18(26)24-8-7-17(25)20(11-24,19(27)28)10-12-1-3-13(22)4-2-12/h1-6,9,17,25H,7-8,10-11H2,(H,27,28)/t17-,20+/m0/s1.
What are the key properties of (3R,4S)-1-(2-chloro-5-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
(3R,4S)-1-(2-chloro-5-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid has a molecular weight of 409.82 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(2-chloro-5-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 164689178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).