[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone

C21H27FN2O3 — CID 157017240

IUPAC[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
SMILESCc1cc(C(=O)N2CC[C@H](O)[C@@](CO)(Cc3ccc(F)cc3)C2)c(C)n1C
InChIInChI=1S/C21H27FN2O3/c1-14-10-18(15(2)23(14)3)20(27)24-9-8-19(26)21(12-24,13-25)11-16-4-6-17(22)7-5-16/h4-7,10,19,25-26H,8-9,11-13H2,1-3H3/t19-,21-/m0/s1
InChIKeyWETJXFGKFRBTDK-FPOVZHCZSA-N
MW374.46 g/mol
LogP2.21
Rot. Bonds4

About [(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone

[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone (PubChem CID 157017240) has the molecular formula C21H27FN2O3 and a molecular weight of 374.46 g/mol. Its IUPAC name is [(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
PubChem CID157017240
Molecular FormulaC21H27FN2O3
Molecular Weight374.46 g/mol
Exact Mass374.20
IUPAC Name[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
SMILESCc1cc(C(=O)N2CC[C@H](O)[C@@](CO)(Cc3ccc(F)cc3)C2)c(C)n1C
InChIInChI=1S/C21H27FN2O3/c1-14-10-18(15(2)23(14)3)20(27)24-9-8-19(26)21(12-24,13-25)11-16-4-6-17(22)7-5-16/h4-7,10,19,25-26H,8-9,11-13H2,1-3H3/t19-,21-/m0/s1
InChIKeyWETJXFGKFRBTDK-FPOVZHCZSA-N
XLogP2.21
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4,6-dimethylpyrimidin-5-yl)-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 155504478
(3R,4S)-1-(2-chloro-5-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164689178
(3R,4R)-1-(2-fluoro-4-methylbenzoyl)-3-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164694446
(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)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid
CID 164690836
(6R,11S)-11-hydroxy-8-(1,2,5-trimethylpyrrole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-1-one
CID 164700356
(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
[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
CID 155509328
(3R,4R)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)piperidine-3-carboxylic acid
CID 164696381
5-[2-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
CID 157018648

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone?
The IUPAC name of [(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone (CID 157017240) is [(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone.
What is the SMILES notation for [(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone?
The canonical SMILES for [(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone is Cc1cc(C(=O)N2CC[C@H](O)[C@@](CO)(Cc3ccc(F)cc3)C2)c(C)n1C.
What is the InChIKey of [(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone?
The InChIKey is WETJXFGKFRBTDK-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H27FN2O3/c1-14-10-18(15(2)23(14)3)20(27)24-9-8-19(26)21(12-24,13-25)11-16-4-6-17(22)7-5-16/h4-7,10,19,25-26H,8-9,11-13H2,1-3H3/t19-,21-/m0/s1.
What are the key properties of [(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone?
[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone has a molecular weight of 374.46 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone is sourced from PubChem (CID 157017240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).