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

C23H27F3N4O2 — CID 11351351

IUPACN-(3-methylbutyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-carboxamide
SMILESCC(C)CCNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cn1
InChIInChI=1S/C23H27F3N4O2/c1-16(2)9-10-27-21(31)20-8-7-17(15-28-20)29-11-13-30(14-12-29)22(32)18-5-3-4-6-19(18)23(24,25)26/h3-8,15-16H,9-14H2,1-2H3,(H,27,31)
InChIKeyQKWLRODKIRAAQF-UHFFFAOYSA-N
MW448.49 g/mol
LogP3.84
Rot. Bonds6

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

N-(3-methylbutyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-carboxamide (PubChem CID 11351351) has the molecular formula C23H27F3N4O2 and a molecular weight of 448.49 g/mol. Its IUPAC name is N-(3-methylbutyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-carboxamide
PubChem CID11351351
Molecular FormulaC23H27F3N4O2
Molecular Weight448.49 g/mol
Exact Mass448.21
IUPAC NameN-(3-methylbutyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-carboxamide
SMILESCC(C)CCNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cn1
InChIInChI=1S/C23H27F3N4O2/c1-16(2)9-10-27-21(31)20-8-7-17(15-28-20)29-11-13-30(14-12-29)22(32)18-5-3-4-6-19(18)23(24,25)26/h3-8,15-16H,9-14H2,1-2H3,(H,27,31)
InChIKeyQKWLRODKIRAAQF-UHFFFAOYSA-N
XLogP3.84
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-carboxamide?
The IUPAC name of N-(3-methylbutyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-carboxamide (CID 11351351) is N-(3-methylbutyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-carboxamide is CC(C)CCNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cn1.
What is the InChIKey of N-(3-methylbutyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-carboxamide?
The InChIKey is QKWLRODKIRAAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O2/c1-16(2)9-10-27-21(31)20-8-7-17(15-28-20)29-11-13-30(14-12-29)22(32)18-5-3-4-6-19(18)23(24,25)26/h3-8,15-16H,9-14H2,1-2H3,(H,27,31).
What are the key properties of N-(3-methylbutyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-carboxamide?
N-(3-methylbutyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 448.49 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-5-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 11351351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).