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

C17H22FN5O — CID 87052087

IUPACN-[(3-fluorophenyl)methyl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
SMILESCC(C)c1n[nH]c(C2CCCN2C(=O)NCc2cccc(F)c2)n1
InChIInChI=1S/C17H22FN5O/c1-11(2)15-20-16(22-21-15)14-7-4-8-23(14)17(24)19-10-12-5-3-6-13(18)9-12/h3,5-6,9,11,14H,4,7-8,10H2,1-2H3,(H,19,24)(H,20,21,22)
InChIKeyNDUDDKNLVSLXFX-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.11
Rot. Bonds4

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

N-[(3-fluorophenyl)methyl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide (PubChem CID 87052087) has the molecular formula C17H22FN5O and a molecular weight of 331.39 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
PubChem CID87052087
Molecular FormulaC17H22FN5O
Molecular Weight331.39 g/mol
Exact Mass331.18
IUPAC NameN-[(3-fluorophenyl)methyl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
SMILESCC(C)c1n[nH]c(C2CCCN2C(=O)NCc2cccc(F)c2)n1
InChIInChI=1S/C17H22FN5O/c1-11(2)15-20-16(22-21-15)14-7-4-8-23(14)17(24)19-10-12-5-3-6-13(18)9-12/h3,5-6,9,11,14H,4,7-8,10H2,1-2H3,(H,19,24)(H,20,21,22)
InChIKeyNDUDDKNLVSLXFX-UHFFFAOYSA-N
XLogP3.11
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide (CID 87052087) is N-[(3-fluorophenyl)methyl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide is CC(C)c1n[nH]c(C2CCCN2C(=O)NCc2cccc(F)c2)n1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide?
The InChIKey is NDUDDKNLVSLXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O/c1-11(2)15-20-16(22-21-15)14-7-4-8-23(14)17(24)19-10-12-5-3-6-13(18)9-12/h3,5-6,9,11,14H,4,7-8,10H2,1-2H3,(H,19,24)(H,20,21,22).
What are the key properties of N-[(3-fluorophenyl)methyl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide?
N-[(3-fluorophenyl)methyl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide has a molecular weight of 331.39 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 87052087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).