1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]triazole-4-carboxamide

C22H22FN5O3 — CID 99979092

IUPAC1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]triazole-4-carboxamide
SMILESO=C(NCc1ccc(N2CCCC2=O)cc1)c1cn(C[C@H](O)c2ccccc2F)nn1
InChIInChI=1S/C22H22FN5O3/c23-18-5-2-1-4-17(18)20(29)14-27-13-19(25-26-27)22(31)24-12-15-7-9-16(10-8-15)28-11-3-6-21(28)30/h1-2,4-5,7-10,13,20,29H,3,6,11-12,14H2,(H,24,31)/t20-/m0/s1
InChIKeyUGYQGHZLVCKQPB-FQEVSTJZSA-N
MW423.45 g/mol
LogP2.21
Rot. Bonds7

About 1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]triazole-4-carboxamide

1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]triazole-4-carboxamide (PubChem CID 99979092) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is 1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]triazole-4-carboxamide
PubChem CID99979092
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Name1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]triazole-4-carboxamide
SMILESO=C(NCc1ccc(N2CCCC2=O)cc1)c1cn(C[C@H](O)c2ccccc2F)nn1
InChIInChI=1S/C22H22FN5O3/c23-18-5-2-1-4-17(18)20(29)14-27-13-19(25-26-27)22(31)24-12-15-7-9-16(10-8-15)28-11-3-6-21(28)30/h1-2,4-5,7-10,13,20,29H,3,6,11-12,14H2,(H,24,31)/t20-/m0/s1
InChIKeyUGYQGHZLVCKQPB-FQEVSTJZSA-N
XLogP2.21
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-Phenethyl-1H-[1,2,3]triazole-4-carboxylic acid 4-(2-oxo-pyrrolidin-1-yl)-benzylamide
CID 650744
2-(4-fluorophenyl)-4-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]morpholine
CID 56891712
1-(2-aminoethyl)-N-[[(2R,3R,5S)-2-(2-fluorophenyl)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]methyl]triazole-4-carboxamide
CID 70730824
1-(2-aminoethyl)-N-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}-1H-1,2,3-triazole-4-carboxamide
CID 70731965
1-(2-hydroxy-2-phenylethyl)-N-[4-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxamide
CID 71791904
1-[[(5R)-3-[4-[4-(aminomethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylic acid
CID 145963861
3-[[(5R)-3-[4-[4-(aminomethyl)phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxylic acid
CID 145965422
1-(diphenylmethyl)-N-(2-hydroxy-2-phenylethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
CID 45187221
1-Benzyl-1H-[1,2,3]triazole-4-carboxylic acid 4-(2-oxo-pyrrolidin-1-yl)-benzylamide
CID 648840
1-cyclopropyl-N-{1-[1-(4-fluorophenyl)-2-hydroxyethyl]azetidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
CID 132220051
1-cyclopropyl-N-(1-(4-(1-hydroxy-2-phenylethyl)benzyl)azetidin-3-yl)-1H-1,2,3-triazole-4-carboxamide
CID 132210970
N~4~-(3,4-Difluorophenyl)-1-[2-hydroxy-2-(4-methylphenyl)ethyl]-1H-1,2,3-triazole-4-carboxamide
CID 53180141

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]triazole-4-carboxamide (CID 99979092) is 1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]triazole-4-carboxamide is O=C(NCc1ccc(N2CCCC2=O)cc1)c1cn(C[C@H](O)c2ccccc2F)nn1.
What is the InChIKey of 1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is UGYQGHZLVCKQPB-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22FN5O3/c23-18-5-2-1-4-17(18)20(29)14-27-13-19(25-26-27)22(31)24-12-15-7-9-16(10-8-15)28-11-3-6-21(28)30/h1-2,4-5,7-10,13,20,29H,3,6,11-12,14H2,(H,24,31)/t20-/m0/s1.
What are the key properties of 1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]triazole-4-carboxamide?
1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 423.45 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 99979092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).