2-chloro-N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide

C23H26ClF3N4O2 — CID 87555573

IUPAC2-chloro-N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide
SMILESCC(C)CCNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nc1Cl
InChIInChI=1S/C23H26ClF3N4O2/c1-15(2)9-10-28-21(32)17-7-8-19(29-20(17)24)30-11-13-31(14-12-30)22(33)16-5-3-4-6-18(16)23(25,26)27/h3-8,15H,9-14H2,1-2H3,(H,28,32)
InChIKeyIHGRQXBRACJHNR-UHFFFAOYSA-N
MW482.93 g/mol
LogP4.49
Rot. Bonds6

About 2-chloro-N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide

2-chloro-N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 87555573) has the molecular formula C23H26ClF3N4O2 and a molecular weight of 482.93 g/mol. Its IUPAC name is 2-chloro-N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide
PubChem CID87555573
Molecular FormulaC23H26ClF3N4O2
Molecular Weight482.93 g/mol
Exact Mass482.17
IUPAC Name2-chloro-N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide
SMILESCC(C)CCNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nc1Cl
InChIInChI=1S/C23H26ClF3N4O2/c1-15(2)9-10-28-21(32)17-7-8-19(29-20(17)24)30-11-13-31(14-12-30)22(33)16-5-3-4-6-18(16)23(25,26)27/h3-8,15H,9-14H2,1-2H3,(H,28,32)
InChIKeyIHGRQXBRACJHNR-UHFFFAOYSA-N
XLogP4.49
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.93
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide (CID 87555573) is 2-chloro-N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide is CC(C)CCNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nc1Cl.
What is the InChIKey of 2-chloro-N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is IHGRQXBRACJHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N4O2/c1-15(2)9-10-28-21(32)17-7-8-19(29-20(17)24)30-11-13-31(14-12-30)22(33)16-5-3-4-6-18(16)23(25,26)27/h3-8,15H,9-14H2,1-2H3,(H,28,32).
What are the key properties of 2-chloro-N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide?
2-chloro-N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 482.93 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 87555573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).