(3S)-3-fluoro-3-(hydroxymethyl)-N-[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]pyrrolidine-1-carboxamide

C16H20F4N2O2 — CID 124856136

IUPAC(3S)-3-fluoro-3-(hydroxymethyl)-N-[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]pyrrolidine-1-carboxamide
SMILESC[C@@H](CNC(=O)N1CC[C@@](F)(CO)C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H20F4N2O2/c1-11(12-2-4-13(5-3-12)16(18,19)20)8-21-14(24)22-7-6-15(17,9-22)10-23/h2-5,11,23H,6-10H2,1H3,(H,21,24)/t11-,15-/m0/s1
InChIKeyZXCOMWHWKMSXBW-NHYWBVRUSA-N
MW348.34 g/mol
LogP2.92
Rot. Bonds4

About (3S)-3-fluoro-3-(hydroxymethyl)-N-[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]pyrrolidine-1-carboxamide

(3S)-3-fluoro-3-(hydroxymethyl)-N-[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]pyrrolidine-1-carboxamide (PubChem CID 124856136) has the molecular formula C16H20F4N2O2 and a molecular weight of 348.34 g/mol. Its IUPAC name is (3S)-3-fluoro-3-(hydroxymethyl)-N-[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-fluoro-3-(hydroxymethyl)-N-[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]pyrrolidine-1-carboxamide
PubChem CID124856136
Molecular FormulaC16H20F4N2O2
Molecular Weight348.34 g/mol
Exact Mass348.15
IUPAC Name(3S)-3-fluoro-3-(hydroxymethyl)-N-[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]pyrrolidine-1-carboxamide
SMILESC[C@@H](CNC(=O)N1CC[C@@](F)(CO)C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H20F4N2O2/c1-11(12-2-4-13(5-3-12)16(18,19)20)8-21-14(24)22-7-6-15(17,9-22)10-23/h2-5,11,23H,6-10H2,1H3,(H,21,24)/t11-,15-/m0/s1
InChIKeyZXCOMWHWKMSXBW-NHYWBVRUSA-N
XLogP2.92
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S)-3-fluoro-3-(hydroxymethyl)-N-[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]pyrrolidine-1-carboxamide with MolForge

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Related Compounds

(3S)-3-(hydroxymethyl)-N-[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxamide
CID 99832587
3-methyl-1-[2-[4-(trifluoromethyl)phenyl]propyl]pyrrolidine-3-carboxylic acid
CID 122046240
N-[(2R)-2,3-dimethyl-4-phenylbutyl]-3,3-difluoropyrrolidine-1-carboxamide
CID 143013041
3-methyl-1-[(3,3,3-trifluoro-2-phenylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122010790
1-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122007416
3-methyl-2-oxo-N-[(2S)-2-phenylpropyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
CID 126434188
N-ethyl-7,10-dioxo-9-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decane-2-carboxamide
CID 146465050
N-[2-oxo-2-(2-phenylpropylamino)ethyl]-4-(trifluoromethyl)benzamide
CID 42910697
3,3,4,4-tetrafluoro-N-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 128659331
(3S)-3-methyl-1-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
CID 124693043
3-fluoro-1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid
CID 119258373
3-methoxycarbonyl-3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1-carboxylic acid
CID 146425975

Frequently Asked Questions

What is the IUPAC name of (3S)-3-fluoro-3-(hydroxymethyl)-N-[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-fluoro-3-(hydroxymethyl)-N-[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]pyrrolidine-1-carboxamide (CID 124856136) is (3S)-3-fluoro-3-(hydroxymethyl)-N-[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-fluoro-3-(hydroxymethyl)-N-[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-fluoro-3-(hydroxymethyl)-N-[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]pyrrolidine-1-carboxamide is C[C@@H](CNC(=O)N1CC[C@@](F)(CO)C1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3S)-3-fluoro-3-(hydroxymethyl)-N-[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]pyrrolidine-1-carboxamide?
The InChIKey is ZXCOMWHWKMSXBW-NHYWBVRUSA-N. The full InChI is InChI=1S/C16H20F4N2O2/c1-11(12-2-4-13(5-3-12)16(18,19)20)8-21-14(24)22-7-6-15(17,9-22)10-23/h2-5,11,23H,6-10H2,1H3,(H,21,24)/t11-,15-/m0/s1.
What are the key properties of (3S)-3-fluoro-3-(hydroxymethyl)-N-[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]pyrrolidine-1-carboxamide?
(3S)-3-fluoro-3-(hydroxymethyl)-N-[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]pyrrolidine-1-carboxamide has a molecular weight of 348.34 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-fluoro-3-(hydroxymethyl)-N-[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 124856136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).