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

C15H18FN5O — CID 125131139

IUPAC(3R)-3-(4-fluorophenyl)-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-1-carboxamide
SMILESO=C(NCCn1cncn1)N1CC[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C15H18FN5O/c16-14-3-1-12(2-4-14)13-5-7-20(9-13)15(22)18-6-8-21-11-17-10-19-21/h1-4,10-11,13H,5-9H2,(H,18,22)/t13-/m0/s1
InChIKeyIJWYPCDGCYTKCS-ZDUSSCGKSA-N
MW303.34 g/mol
LogP1.62
Rot. Bonds4

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

(3R)-3-(4-fluorophenyl)-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-1-carboxamide (PubChem CID 125131139) has the molecular formula C15H18FN5O and a molecular weight of 303.34 g/mol. Its IUPAC name is (3R)-3-(4-fluorophenyl)-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-(4-fluorophenyl)-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-1-carboxamide
PubChem CID125131139
Molecular FormulaC15H18FN5O
Molecular Weight303.34 g/mol
Exact Mass303.15
IUPAC Name(3R)-3-(4-fluorophenyl)-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-1-carboxamide
SMILESO=C(NCCn1cncn1)N1CC[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C15H18FN5O/c16-14-3-1-12(2-4-14)13-5-7-20(9-13)15(22)18-6-8-21-11-17-10-19-21/h1-4,10-11,13H,5-9H2,(H,18,22)/t13-/m0/s1
InChIKeyIJWYPCDGCYTKCS-ZDUSSCGKSA-N
XLogP1.62
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-fluorophenyl)-N-(2-methylsulfonylethyl)pyrrolidine-1-carboxamide
CID 71972632
(2S)-2-(3-fluorophenyl)-N-[2-(1,2,4-triazol-1-yl)ethyl]piperidine-1-carboxamide
CID 125436060
3-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]piperidine-1-carboxamide
CID 53498427
3-(4-fluorophenyl)-N-(2-phenylethyl)azepane-1-carboxamide
CID 86263909
N-[3-(1,2,4-triazol-1-yl)propyl]azepane-1-carboxamide
CID 53498860
1-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 70729161
3-(4-fluorophenyl)-N-prop-2-enylazepane-1-carboxamide
CID 90608883
N-[(4-fluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)ethanamine
CID 115595738
3-phenyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyrrolidine-1-carboxamide
CID 56822123
[3-(4-hydroxyphenyl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 166247244
N-(2-cyclooctylethyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
CID 121495008
1-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 70760398

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-fluorophenyl)-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3R)-3-(4-fluorophenyl)-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-1-carboxamide (CID 125131139) is (3R)-3-(4-fluorophenyl)-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-3-(4-fluorophenyl)-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-3-(4-fluorophenyl)-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-1-carboxamide is O=C(NCCn1cncn1)N1CC[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of (3R)-3-(4-fluorophenyl)-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-1-carboxamide?
The InChIKey is IJWYPCDGCYTKCS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18FN5O/c16-14-3-1-12(2-4-14)13-5-7-20(9-13)15(22)18-6-8-21-11-17-10-19-21/h1-4,10-11,13H,5-9H2,(H,18,22)/t13-/m0/s1.
What are the key properties of (3R)-3-(4-fluorophenyl)-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-1-carboxamide?
(3R)-3-(4-fluorophenyl)-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-1-carboxamide has a molecular weight of 303.34 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-fluorophenyl)-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 125131139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).