(3R,4R)-1-(2-fluoro-4-methylbenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid

C21H21F2NO4 — CID 164694446

IUPAC(3R,4R)-1-(2-fluoro-4-methylbenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CC[C@@H](O)[C@](Cc3ccc(F)cc3)(C(=O)O)C2)c(F)c1
InChIInChI=1S/C21H21F2NO4/c1-13-2-7-16(17(23)10-13)19(26)24-9-8-18(25)21(12-24,20(27)28)11-14-3-5-15(22)6-4-14/h2-7,10,18,25H,8-9,11-12H2,1H3,(H,27,28)/t18-,21-/m1/s1
InChIKeyNOHUKJIRBNYWHW-WIYYLYMNSA-N
MW389.40 g/mol
LogP2.79
Rot. Bonds4

About (3R,4R)-1-(2-fluoro-4-methylbenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid

(3R,4R)-1-(2-fluoro-4-methylbenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid (PubChem CID 164694446) has the molecular formula C21H21F2NO4 and a molecular weight of 389.40 g/mol. Its IUPAC name is (3R,4R)-1-(2-fluoro-4-methylbenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-(2-fluoro-4-methylbenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
PubChem CID164694446
Molecular FormulaC21H21F2NO4
Molecular Weight389.40 g/mol
Exact Mass389.14
IUPAC Name(3R,4R)-1-(2-fluoro-4-methylbenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CC[C@@H](O)[C@](Cc3ccc(F)cc3)(C(=O)O)C2)c(F)c1
InChIInChI=1S/C21H21F2NO4/c1-13-2-7-16(17(23)10-13)19(26)24-9-8-18(25)21(12-24,20(27)28)11-14-3-5-15(22)6-4-14/h2-7,10,18,25H,8-9,11-12H2,1H3,(H,27,28)/t18-,21-/m1/s1
InChIKeyNOHUKJIRBNYWHW-WIYYLYMNSA-N
XLogP2.79
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-1-(2,4-difluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164688146
(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid
CID 164690836
(3R,4R)-1-(2,5-difluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164699393
(3R,4S)-1-(2-chloro-5-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164689178
(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,4S)-1-(3-fluoro-4-hydroxybenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 166622264
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)piperidine-3-carboxylic acid
CID 164696381
(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1H-indole-7-carbonyl)piperidine-3-carboxylic acid
CID 164690689
(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)piperidine-3-carboxylic acid
CID 164689267
(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164693713
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(5-hydroxypyridine-2-carbonyl)piperidine-3-carboxylic acid
CID 166617407

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(2-fluoro-4-methylbenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-(2-fluoro-4-methylbenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid (CID 164694446) is (3R,4R)-1-(2-fluoro-4-methylbenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-(2-fluoro-4-methylbenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-(2-fluoro-4-methylbenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid is Cc1ccc(C(=O)N2CC[C@@H](O)[C@](Cc3ccc(F)cc3)(C(=O)O)C2)c(F)c1.
What is the InChIKey of (3R,4R)-1-(2-fluoro-4-methylbenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
The InChIKey is NOHUKJIRBNYWHW-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H21F2NO4/c1-13-2-7-16(17(23)10-13)19(26)24-9-8-18(25)21(12-24,20(27)28)11-14-3-5-15(22)6-4-14/h2-7,10,18,25H,8-9,11-12H2,1H3,(H,27,28)/t18-,21-/m1/s1.
What are the key properties of (3R,4R)-1-(2-fluoro-4-methylbenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid?
(3R,4R)-1-(2-fluoro-4-methylbenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid has a molecular weight of 389.40 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(2-fluoro-4-methylbenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 164694446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).