(2S)-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-(3-methylphenyl)pyrrolidine-1-carboxamide

C20H20FN5O — CID 91904920

IUPAC(2S)-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-(3-methylphenyl)pyrrolidine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCC[C@H]2c2nc(-c3ccc(F)cc3)n[nH]2)c1
InChIInChI=1S/C20H20FN5O/c1-13-4-2-5-16(12-13)22-20(27)26-11-3-6-17(26)19-23-18(24-25-19)14-7-9-15(21)10-8-14/h2,4-5,7-10,12,17H,3,6,11H2,1H3,(H,22,27)(H,23,24,25)/t17-/m0/s1
InChIKeyXKYSBSLHOWSSHR-KRWDZBQOSA-N
MW365.41 g/mol
LogP4.29
Rot. Bonds3

About (2S)-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-(3-methylphenyl)pyrrolidine-1-carboxamide

(2S)-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-(3-methylphenyl)pyrrolidine-1-carboxamide (PubChem CID 91904920) has the molecular formula C20H20FN5O and a molecular weight of 365.41 g/mol. Its IUPAC name is (2S)-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-(3-methylphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-(3-methylphenyl)pyrrolidine-1-carboxamide
PubChem CID91904920
Molecular FormulaC20H20FN5O
Molecular Weight365.41 g/mol
Exact Mass365.17
IUPAC Name(2S)-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-(3-methylphenyl)pyrrolidine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCC[C@H]2c2nc(-c3ccc(F)cc3)n[nH]2)c1
InChIInChI=1S/C20H20FN5O/c1-13-4-2-5-16(12-13)22-20(27)26-11-3-6-17(26)19-23-18(24-25-19)14-7-9-15(21)10-8-14/h2,4-5,7-10,12,17H,3,6,11H2,1H3,(H,22,27)(H,23,24,25)/t17-/m0/s1
InChIKeyXKYSBSLHOWSSHR-KRWDZBQOSA-N
XLogP4.29
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(4-methoxyphenyl)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
CID 97252833
(2S)-2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 95057715
(1,5-dimethylpyrazol-3-yl)-[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]methanone
CID 171141722
(2S)-N-(3-fluorophenyl)-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 7295920
(2S)-N-(3-fluorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076892
(2R)-N-(3-methylphenyl)-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 7362376
2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 5009552
2-[(2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-N-(3-methylphenyl)acetamide
CID 95104313
N-(3,5-dimethylphenyl)-2-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 50747165
(2S)-2-(3-methylphenyl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51856238
N-(3,4-difluorophenyl)-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
CID 42765379
N-(4-methylphenyl)-5-[(2S)-1-[(3-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070791

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-(3-methylphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-(3-methylphenyl)pyrrolidine-1-carboxamide (CID 91904920) is (2S)-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-(3-methylphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-(3-methylphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-(3-methylphenyl)pyrrolidine-1-carboxamide is Cc1cccc(NC(=O)N2CCC[C@H]2c2nc(-c3ccc(F)cc3)n[nH]2)c1.
What is the InChIKey of (2S)-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-(3-methylphenyl)pyrrolidine-1-carboxamide?
The InChIKey is XKYSBSLHOWSSHR-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20FN5O/c1-13-4-2-5-16(12-13)22-20(27)26-11-3-6-17(26)19-23-18(24-25-19)14-7-9-15(21)10-8-14/h2,4-5,7-10,12,17H,3,6,11H2,1H3,(H,22,27)(H,23,24,25)/t17-/m0/s1.
What are the key properties of (2S)-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-(3-methylphenyl)pyrrolidine-1-carboxamide?
(2S)-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-(3-methylphenyl)pyrrolidine-1-carboxamide has a molecular weight of 365.41 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-(3-methylphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 91904920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).