[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C18H23F3N2O2 — CID 91921183

IUPAC[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCC([C@@H]2CNC[C@H]2CO)CC1
InChIInChI=1S/C18H23F3N2O2/c19-18(20,21)15-3-1-13(2-4-15)17(25)23-7-5-12(6-8-23)16-10-22-9-14(16)11-24/h1-4,12,14,16,22,24H,5-11H2/t14-,16-/m0/s1
InChIKeySUMSLMKUCLMCGK-HOCLYGCPSA-N
MW356.39 g/mol
LogP2.39
Rot. Bonds3

About [4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 91921183) has the molecular formula C18H23F3N2O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is [4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID91921183
Molecular FormulaC18H23F3N2O2
Molecular Weight356.39 g/mol
Exact Mass356.17
IUPAC Name[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCC([C@@H]2CNC[C@H]2CO)CC1
InChIInChI=1S/C18H23F3N2O2/c19-18(20,21)15-3-1-13(2-4-15)17(25)23-7-5-12(6-8-23)16-10-22-9-14(16)11-24/h1-4,12,14,16,22,24H,5-11H2/t14-,16-/m0/s1
InChIKeySUMSLMKUCLMCGK-HOCLYGCPSA-N
XLogP2.39
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

N-(3-hydroxypropyl)-1-(4-phenylbenzoyl)piperidine-4-carboxamide
CID 3153440
2-cyclopropyl-N-[(3S,4R)-4-(3-hydroxypyrrolidin-1-yl)oxan-3-yl]-4-(trifluoromethyl)benzamide
CID 69928077
1-(4-{[(2-Hydroxyethyl)amino]carbonyl}benzyl)-1-methylpiperidinium
CID 448962
[2-Benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-8-yl](2-fluorophenyl)methanone
CID 91924989
N-{1-[(3-Fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-YL}benzamide
CID 110202550
N-{1-[(3,5-Difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-YL}benzamide
CID 110202560
N-{1-[(2,4-Difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-YL}benzamide
CID 110202563
N-{1-[(4-Fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-YL}benzamide
CID 110202565
2-[(3R,4S)-3-ethyl-1-(4-fluorobenzoyl)piperidin-4-yl]-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]acetamide
CID 11912310
N-((1-(2-methoxyethyl)piperidin-4-yl)methyl)-4-(trifluoromethyl)benzamide
CID 16895528
4-[[[1-(2-Hydroxyethyl)piperidin-4-yl]methylamino]methyl]benzamide
CID 53612843
N-{[(3S*,4S*)-3-hydroxy-1-(pyrrolidin-1-ylacetyl)piperidin-4-yl]methyl}-2-methylbenzamide
CID 56896364

Frequently Asked Questions

What is the IUPAC name of [4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 91921183) is [4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1CCC([C@@H]2CNC[C@H]2CO)CC1.
What is the InChIKey of [4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is SUMSLMKUCLMCGK-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H23F3N2O2/c19-18(20,21)15-3-1-13(2-4-15)17(25)23-7-5-12(6-8-23)16-10-22-9-14(16)11-24/h1-4,12,14,16,22,24H,5-11H2/t14-,16-/m0/s1.
What are the key properties of [4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 356.39 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 91921183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).