6-[4-[5-methoxy-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide

C28H29F3N4O3 — CID 71717375

IUPAC6-[4-[5-methoxy-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide
SMILESCOc1ccc(C(F)(F)F)c(C(=O)N2CCN(c3ccc(C(=O)NCCCc4ccccc4)cn3)CC2)c1
InChIInChI=1S/C28H29F3N4O3/c1-38-22-10-11-24(28(29,30)31)23(18-22)27(37)35-16-14-34(15-17-35)25-12-9-21(19-33-25)26(36)32-13-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-12,18-19H,5,8,13-17H2,1H3,(H,32,36)
InChIKeyPQPXGKDETREGCH-UHFFFAOYSA-N
MW526.56 g/mol
LogP4.43
Rot. Bonds8

About 6-[4-[5-methoxy-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide

6-[4-[5-methoxy-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide (PubChem CID 71717375) has the molecular formula C28H29F3N4O3 and a molecular weight of 526.56 g/mol. Its IUPAC name is 6-[4-[5-methoxy-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[5-methoxy-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide
PubChem CID71717375
Molecular FormulaC28H29F3N4O3
Molecular Weight526.56 g/mol
Exact Mass526.22
IUPAC Name6-[4-[5-methoxy-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide
SMILESCOc1ccc(C(F)(F)F)c(C(=O)N2CCN(c3ccc(C(=O)NCCCc4ccccc4)cn3)CC2)c1
InChIInChI=1S/C28H29F3N4O3/c1-38-22-10-11-24(28(29,30)31)23(18-22)27(37)35-16-14-34(15-17-35)25-12-9-21(19-33-25)26(36)32-13-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-12,18-19H,5,8,13-17H2,1H3,(H,32,36)
InChIKeyPQPXGKDETREGCH-UHFFFAOYSA-N
XLogP4.43
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.56
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-[4-[5-methoxy-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide?
The IUPAC name of 6-[4-[5-methoxy-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide (CID 71717375) is 6-[4-[5-methoxy-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-[5-methoxy-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[4-[5-methoxy-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide is COc1ccc(C(F)(F)F)c(C(=O)N2CCN(c3ccc(C(=O)NCCCc4ccccc4)cn3)CC2)c1.
What is the InChIKey of 6-[4-[5-methoxy-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide?
The InChIKey is PQPXGKDETREGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O3/c1-38-22-10-11-24(28(29,30)31)23(18-22)27(37)35-16-14-34(15-17-35)25-12-9-21(19-33-25)26(36)32-13-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-12,18-19H,5,8,13-17H2,1H3,(H,32,36).
What are the key properties of 6-[4-[5-methoxy-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide?
6-[4-[5-methoxy-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide has a molecular weight of 526.56 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[5-methoxy-2-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide is sourced from PubChem (CID 71717375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).