N-(3-imidazol-1-ylpropyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide

C24H25F3N6O2 — CID 68741342

IUPACN-(3-imidazol-1-ylpropyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide
SMILESO=C(NCCCn1ccnc1)c1ccc(N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)nc1
InChIInChI=1S/C24H25F3N6O2/c25-24(26,27)20-4-1-3-18(15-20)23(35)33-13-11-32(12-14-33)21-6-5-19(16-30-21)22(34)29-7-2-9-31-10-8-28-17-31/h1,3-6,8,10,15-17H,2,7,9,11-14H2,(H,29,34)
InChIKeyYHKYKCZKOMSSIR-UHFFFAOYSA-N
MW486.50 g/mol
LogP3.08
Rot. Bonds7

About N-(3-imidazol-1-ylpropyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide

N-(3-imidazol-1-ylpropyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 68741342) has the molecular formula C24H25F3N6O2 and a molecular weight of 486.50 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide
PubChem CID68741342
Molecular FormulaC24H25F3N6O2
Molecular Weight486.50 g/mol
Exact Mass486.20
IUPAC NameN-(3-imidazol-1-ylpropyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide
SMILESO=C(NCCCn1ccnc1)c1ccc(N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)nc1
InChIInChI=1S/C24H25F3N6O2/c25-24(26,27)20-4-1-3-18(15-20)23(35)33-13-11-32(12-14-33)21-6-5-19(16-30-21)22(34)29-7-2-9-31-10-8-28-17-31/h1,3-6,8,10,15-17H,2,7,9,11-14H2,(H,29,34)
InChIKeyYHKYKCZKOMSSIR-UHFFFAOYSA-N
XLogP3.08
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide (CID 68741342) is N-(3-imidazol-1-ylpropyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide is O=C(NCCCn1ccnc1)c1ccc(N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)nc1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is YHKYKCZKOMSSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O2/c25-24(26,27)20-4-1-3-18(15-20)23(35)33-13-11-32(12-14-33)21-6-5-19(16-30-21)22(34)29-7-2-9-31-10-8-28-17-31/h1,3-6,8,10,15-17H,2,7,9,11-14H2,(H,29,34).
What are the key properties of N-(3-imidazol-1-ylpropyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide?
N-(3-imidazol-1-ylpropyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 486.50 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-6-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 68741342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).