(3S,4S)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide

C15H18ClF3N2O2 — CID 110203690

IUPAC(3S,4S)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(Cc2cc(C(F)(F)F)ccc2Cl)C[C@H]1CO
InChIInChI=1S/C15H18ClF3N2O2/c1-20-14(23)12-7-21(6-10(12)8-22)5-9-4-11(15(17,18)19)2-3-13(9)16/h2-4,10,12,22H,5-8H2,1H3,(H,20,23)/t10-,12+/m0/s1
InChIKeyZOHCBZDPQQTMSJ-CMPLNLGQSA-N
MW350.77 g/mol
LogP2.15
Rot. Bonds4

About (3S,4S)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide

(3S,4S)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide (PubChem CID 110203690) has the molecular formula C15H18ClF3N2O2 and a molecular weight of 350.77 g/mol. Its IUPAC name is (3S,4S)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide
PubChem CID110203690
Molecular FormulaC15H18ClF3N2O2
Molecular Weight350.77 g/mol
Exact Mass350.10
IUPAC Name(3S,4S)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(Cc2cc(C(F)(F)F)ccc2Cl)C[C@H]1CO
InChIInChI=1S/C15H18ClF3N2O2/c1-20-14(23)12-7-21(6-10(12)8-22)5-9-4-11(15(17,18)19)2-3-13(9)16/h2-4,10,12,22H,5-8H2,1H3,(H,20,23)/t10-,12+/m0/s1
InChIKeyZOHCBZDPQQTMSJ-CMPLNLGQSA-N
XLogP2.15
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.77
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidine
CID 11952114
4-[2-chloro-5-(trifluoromethyl)phenyl]butan-2-one
CID 82297621
N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]thiohydroxylamine
CID 148766758
N-[1-[2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide;N-[1-[2-[(3,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]-N-methylacetamide
CID 145315961
1-[(2,4-dichlorophenyl)methyl]-N-methylazetidine-3-carboxamide
CID 100611651
1-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylmethanamine;hydrochloride
CID 131739278
1-[(3R,4R)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134699587
(2R)-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1-methylazepane-2-carboxamide
CID 97193200
1-[(2,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid
CID 65317178
4-chloro-3-[[(3S,4S)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 136583406
(8aS)-4-benzhydryl-2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 70019672
4-chloro-3-[[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methyl]benzoic acid
CID 136583602

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide (CID 110203690) is (3S,4S)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide is CNC(=O)[C@@H]1CN(Cc2cc(C(F)(F)F)ccc2Cl)C[C@H]1CO.
What is the InChIKey of (3S,4S)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide?
The InChIKey is ZOHCBZDPQQTMSJ-CMPLNLGQSA-N. The full InChI is InChI=1S/C15H18ClF3N2O2/c1-20-14(23)12-7-21(6-10(12)8-22)5-9-4-11(15(17,18)19)2-3-13(9)16/h2-4,10,12,22H,5-8H2,1H3,(H,20,23)/t10-,12+/m0/s1.
What are the key properties of (3S,4S)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide?
(3S,4S)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide has a molecular weight of 350.77 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-(hydroxymethyl)-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 110203690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).