(2R)-1-[(4-fluorophenyl)methyl]-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-2-carboxamide

C21H22FN5O — CID 95786825

IUPAC(2R)-1-[(4-fluorophenyl)methyl]-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-2-carboxamide
SMILESCn1cnnc1-c1cccc(NC(=O)[C@H]2CCCN2Cc2ccc(F)cc2)c1
InChIInChI=1S/C21H22FN5O/c1-26-14-23-25-20(26)16-4-2-5-18(12-16)24-21(28)19-6-3-11-27(19)13-15-7-9-17(22)10-8-15/h2,4-5,7-10,12,14,19H,3,6,11,13H2,1H3,(H,24,28)/t19-/m1/s1
InChIKeyKAEPHMQFLHUPPJ-LJQANCHMSA-N
MW379.44 g/mol
LogP3.22
Rot. Bonds5

About (2R)-1-[(4-fluorophenyl)methyl]-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-2-carboxamide

(2R)-1-[(4-fluorophenyl)methyl]-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 95786825) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is (2R)-1-[(4-fluorophenyl)methyl]-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[(4-fluorophenyl)methyl]-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-2-carboxamide
PubChem CID95786825
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name(2R)-1-[(4-fluorophenyl)methyl]-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-2-carboxamide
SMILESCn1cnnc1-c1cccc(NC(=O)[C@H]2CCCN2Cc2ccc(F)cc2)c1
InChIInChI=1S/C21H22FN5O/c1-26-14-23-25-20(26)16-4-2-5-18(12-16)24-21(28)19-6-3-11-27(19)13-15-7-9-17(22)10-8-15/h2,4-5,7-10,12,14,19H,3,6,11,13H2,1H3,(H,24,28)/t19-/m1/s1
InChIKeyKAEPHMQFLHUPPJ-LJQANCHMSA-N
XLogP3.22
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-fluorophenyl)methyl]-N-pyridin-3-ylpyrrolidine-2-carboxamide
CID 136512014
(2R)-1-[(4-methylphenyl)methyl]-N-[3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 26409028
(2R)-1-[(1-methylimidazol-2-yl)methyl]-N-[3-(3-methylphenyl)phenyl]pyrrolidine-2-carboxamide
CID 42515252
N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]piperidine-2-carboxamide;hydrochloride
CID 119293654
N-[3-(4-fluorophenyl)phenyl]-1-[[5-(hydroxymethyl)furan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 45177772
2-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-3-carboxamide
CID 79378129
1-[(3,5-difluorophenyl)methyl]-N-[3-(tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 45246019
(2S)-N-[3-(tert-butylsulfonylmethyl)phenyl]-1-[(4-fluorophenyl)methyl]piperidine-2-carboxamide
CID 95786903
1-[(4-fluorophenyl)methyl]-N-(3-methyl-4-pyridinyl)pyrrolidine-2-carboxamide
CID 136512095
1-[(4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 47377078
N-[4-(3-fluorophenyl)phenyl]-1-[(2-methylpyrimidin-5-yl)methyl]pyrrolidine-2-carboxamide
CID 45213408
(2R)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 95786845

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4-fluorophenyl)methyl]-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[(4-fluorophenyl)methyl]-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-2-carboxamide (CID 95786825) is (2R)-1-[(4-fluorophenyl)methyl]-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[(4-fluorophenyl)methyl]-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[(4-fluorophenyl)methyl]-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-2-carboxamide is Cn1cnnc1-c1cccc(NC(=O)[C@H]2CCCN2Cc2ccc(F)cc2)c1.
What is the InChIKey of (2R)-1-[(4-fluorophenyl)methyl]-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is KAEPHMQFLHUPPJ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22FN5O/c1-26-14-23-25-20(26)16-4-2-5-18(12-16)24-21(28)19-6-3-11-27(19)13-15-7-9-17(22)10-8-15/h2,4-5,7-10,12,14,19H,3,6,11,13H2,1H3,(H,24,28)/t19-/m1/s1.
What are the key properties of (2R)-1-[(4-fluorophenyl)methyl]-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-2-carboxamide?
(2R)-1-[(4-fluorophenyl)methyl]-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 379.44 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4-fluorophenyl)methyl]-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 95786825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).