(3R,4R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid

C23H27FN2O7 — CID 166599395

IUPAC(3R,4R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
SMILESCC(=O)c1[nH]c(C)c(C(=O)N2CC[C@@H](O)[C@](Cc3ccc(F)cc3)(C(=O)O)C2)c1C.O=CO
InChIInChI=1S/C22H25FN2O5.CH2O2/c1-12-18(13(2)24-19(12)14(3)26)20(28)25-9-8-17(27)22(11-25,21(29)30)10-15-4-6-16(23)7-5-15;2-1-3/h4-7,17,24,27H,8-11H2,1-3H3,(H,29,30);1H,(H,2,3)/t17-,22-;/m1./s1
InChIKeyNUMLKYNYEGATMR-ZSYABCMZSA-N
MW462.47 g/mol
LogP2.19
Rot. Bonds5

About (3R,4R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid

(3R,4R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid (PubChem CID 166599395) has the molecular formula C23H27FN2O7 and a molecular weight of 462.47 g/mol. Its IUPAC name is (3R,4R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid.

Molecular Properties

Compound Name(3R,4R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
PubChem CID166599395
Molecular FormulaC23H27FN2O7
Molecular Weight462.47 g/mol
Exact Mass462.18
IUPAC Name(3R,4R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
SMILESCC(=O)c1[nH]c(C)c(C(=O)N2CC[C@@H](O)[C@](Cc3ccc(F)cc3)(C(=O)O)C2)c1C.O=CO
InChIInChI=1S/C22H25FN2O5.CH2O2/c1-12-18(13(2)24-19(12)14(3)26)20(28)25-9-8-17(27)22(11-25,21(29)30)10-15-4-6-16(23)7-5-15;2-1-3/h4-7,17,24,27H,8-11H2,1-3H3,(H,29,30);1H,(H,2,3)/t17-,22-;/m1./s1
InChIKeyNUMLKYNYEGATMR-ZSYABCMZSA-N
XLogP2.19
TPSA148.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(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-(5-methylhexanoyl)piperidine-3-carboxylic acid;formic acid
CID 166599176
(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)-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,4S)-1-(2-chloro-5-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164689178
(3R,4R)-1-(2-amino-5-methyl-1H-imidazole-4-carbonyl)-3-[(3-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
CID 171710503
(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)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-methylsulfonylpiperidine-3-carboxylic acid
CID 169412730
(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-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid?
The IUPAC name of (3R,4R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid (CID 166599395) is (3R,4R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid.
What is the SMILES notation for (3R,4R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid?
The canonical SMILES for (3R,4R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid is CC(=O)c1[nH]c(C)c(C(=O)N2CC[C@@H](O)[C@](Cc3ccc(F)cc3)(C(=O)O)C2)c1C.O=CO.
What is the InChIKey of (3R,4R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid?
The InChIKey is NUMLKYNYEGATMR-ZSYABCMZSA-N. The full InChI is InChI=1S/C22H25FN2O5.CH2O2/c1-12-18(13(2)24-19(12)14(3)26)20(28)25-9-8-17(27)22(11-25,21(29)30)10-15-4-6-16(23)7-5-15;2-1-3/h4-7,17,24,27H,8-11H2,1-3H3,(H,29,30);1H,(H,2,3)/t17-,22-;/m1./s1.
What are the key properties of (3R,4R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid?
(3R,4R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid has a molecular weight of 462.47 g/mol, XLogP of 2.19, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid is sourced from PubChem (CID 166599395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).