1-(3-pyridin-2-ylbenzoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

C25H22F3N3O2 — CID 134796017

IUPAC1-(3-pyridin-2-ylbenzoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)C1CCCN1C(=O)c1cccc(-c2ccccn2)c1
InChIInChI=1S/C25H22F3N3O2/c26-25(27,28)20-11-9-17(10-12-20)16-30-23(32)22-8-4-14-31(22)24(33)19-6-3-5-18(15-19)21-7-1-2-13-29-21/h1-3,5-7,9-13,15,22H,4,8,14,16H2,(H,30,32)
InChIKeyCEWZVJMOWSQASQ-UHFFFAOYSA-N
MW453.46 g/mol
LogP4.69
Rot. Bonds5

About 1-(3-pyridin-2-ylbenzoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

1-(3-pyridin-2-ylbenzoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 134796017) has the molecular formula C25H22F3N3O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is 1-(3-pyridin-2-ylbenzoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(3-pyridin-2-ylbenzoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID134796017
Molecular FormulaC25H22F3N3O2
Molecular Weight453.46 g/mol
Exact Mass453.17
IUPAC Name1-(3-pyridin-2-ylbenzoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)C1CCCN1C(=O)c1cccc(-c2ccccn2)c1
InChIInChI=1S/C25H22F3N3O2/c26-25(27,28)20-11-9-17(10-12-20)16-30-23(32)22-8-4-14-31(22)24(33)19-6-3-5-18(15-19)21-7-1-2-13-29-21/h1-3,5-7,9-13,15,22H,4,8,14,16H2,(H,30,32)
InChIKeyCEWZVJMOWSQASQ-UHFFFAOYSA-N
XLogP4.69
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-pyridin-2-ylbenzoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(3-pyridin-2-ylbenzoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 134796017) is 1-(3-pyridin-2-ylbenzoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(3-pyridin-2-ylbenzoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(3-pyridin-2-ylbenzoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccc(C(F)(F)F)cc1)C1CCCN1C(=O)c1cccc(-c2ccccn2)c1.
What is the InChIKey of 1-(3-pyridin-2-ylbenzoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is CEWZVJMOWSQASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O2/c26-25(27,28)20-11-9-17(10-12-20)16-30-23(32)22-8-4-14-31(22)24(33)19-6-3-5-18(15-19)21-7-1-2-13-29-21/h1-3,5-7,9-13,15,22H,4,8,14,16H2,(H,30,32).
What are the key properties of 1-(3-pyridin-2-ylbenzoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
1-(3-pyridin-2-ylbenzoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 453.46 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pyridin-2-ylbenzoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134796017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).