N-[(5-cyano-2-fluorophenyl)methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide

C14H13F4N3O2 — CID 155949818

IUPACN-[(5-cyano-2-fluorophenyl)methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESN#Cc1ccc(F)c(CNC(=O)N2CCC(O)(C(F)(F)F)C2)c1
InChIInChI=1S/C14H13F4N3O2/c15-11-2-1-9(6-19)5-10(11)7-20-12(22)21-4-3-13(23,8-21)14(16,17)18/h1-2,5,23H,3-4,7-8H2,(H,20,22)
InChIKeyGZZPKOGRUCOWSB-UHFFFAOYSA-N
MW331.27 g/mol
LogP1.91
Rot. Bonds2

About N-[(5-cyano-2-fluorophenyl)methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide

N-[(5-cyano-2-fluorophenyl)methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide (PubChem CID 155949818) has the molecular formula C14H13F4N3O2 and a molecular weight of 331.27 g/mol. Its IUPAC name is N-[(5-cyano-2-fluorophenyl)methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(5-cyano-2-fluorophenyl)methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide
PubChem CID155949818
Molecular FormulaC14H13F4N3O2
Molecular Weight331.27 g/mol
Exact Mass331.09
IUPAC NameN-[(5-cyano-2-fluorophenyl)methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESN#Cc1ccc(F)c(CNC(=O)N2CCC(O)(C(F)(F)F)C2)c1
InChIInChI=1S/C14H13F4N3O2/c15-11-2-1-9(6-19)5-10(11)7-20-12(22)21-4-3-13(23,8-21)14(16,17)18/h1-2,5,23H,3-4,7-8H2,(H,20,22)
InChIKeyGZZPKOGRUCOWSB-UHFFFAOYSA-N
XLogP1.91
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.27
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 95968709
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(1S,6S)-N-[(5-cyano-2-fluorophenyl)methyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 124742932
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 71869958
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]urea
CID 95968706
N-[(5-cyano-2-fluorophenyl)methyl]-5-methyl-1,4-thiazepane-4-carboxamide
CID 91652600
N-[(5-cyano-2-fluorophenyl)methyl]-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 75502037
(3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-pyridin-3-yloxypyrrolidine-1-carboxamide
CID 97078495
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2-hydroxy-1-methylcyclohexyl)methyl]urea
CID 111722476
3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbohydrazide
CID 130524196
N-[(4-cyano-2-fluorophenyl)methyl]-3-(2-methylpropoxy)pyrrolidine-1-carboxamide
CID 75426477
(2S)-1-[(5-cyano-2-fluorophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 94589040

Frequently Asked Questions

What is the IUPAC name of N-[(5-cyano-2-fluorophenyl)methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[(5-cyano-2-fluorophenyl)methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide (CID 155949818) is N-[(5-cyano-2-fluorophenyl)methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(5-cyano-2-fluorophenyl)methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[(5-cyano-2-fluorophenyl)methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide is N#Cc1ccc(F)c(CNC(=O)N2CCC(O)(C(F)(F)F)C2)c1.
What is the InChIKey of N-[(5-cyano-2-fluorophenyl)methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The InChIKey is GZZPKOGRUCOWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F4N3O2/c15-11-2-1-9(6-19)5-10(11)7-20-12(22)21-4-3-13(23,8-21)14(16,17)18/h1-2,5,23H,3-4,7-8H2,(H,20,22).
What are the key properties of N-[(5-cyano-2-fluorophenyl)methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
N-[(5-cyano-2-fluorophenyl)methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide has a molecular weight of 331.27 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyano-2-fluorophenyl)methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 155949818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).