2-chloro-5-fluoro-N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide

C23H25ClF4N4O2 — CID 87555245

IUPAC2-chloro-5-fluoro-N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide
SMILESCC(C)CCNC(=O)c1cc(F)c(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nc1Cl
InChIInChI=1S/C23H25ClF4N4O2/c1-14(2)7-8-29-21(33)16-13-18(25)20(30-19(16)24)31-9-11-32(12-10-31)22(34)15-5-3-4-6-17(15)23(26,27)28/h3-6,13-14H,7-12H2,1-2H3,(H,29,33)
InChIKeyFWCDQWCULJZWMY-UHFFFAOYSA-N
MW500.92 g/mol
LogP4.63
Rot. Bonds6

About 2-chloro-5-fluoro-N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide

2-chloro-5-fluoro-N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 87555245) has the molecular formula C23H25ClF4N4O2 and a molecular weight of 500.92 g/mol. Its IUPAC name is 2-chloro-5-fluoro-N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-5-fluoro-N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide
PubChem CID87555245
Molecular FormulaC23H25ClF4N4O2
Molecular Weight500.92 g/mol
Exact Mass500.16
IUPAC Name2-chloro-5-fluoro-N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide
SMILESCC(C)CCNC(=O)c1cc(F)c(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nc1Cl
InChIInChI=1S/C23H25ClF4N4O2/c1-14(2)7-8-29-21(33)16-13-18(25)20(30-19(16)24)31-9-11-32(12-10-31)22(34)15-5-3-4-6-17(15)23(26,27)28/h3-6,13-14H,7-12H2,1-2H3,(H,29,33)
InChIKeyFWCDQWCULJZWMY-UHFFFAOYSA-N
XLogP4.63
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.92
LogP ≤ 54.63
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-5-fluoro-N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-5-fluoro-N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide (CID 87555245) is 2-chloro-5-fluoro-N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-5-fluoro-N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-5-fluoro-N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide is CC(C)CCNC(=O)c1cc(F)c(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nc1Cl.
What is the InChIKey of 2-chloro-5-fluoro-N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is FWCDQWCULJZWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF4N4O2/c1-14(2)7-8-29-21(33)16-13-18(25)20(30-19(16)24)31-9-11-32(12-10-31)22(34)15-5-3-4-6-17(15)23(26,27)28/h3-6,13-14H,7-12H2,1-2H3,(H,29,33).
What are the key properties of 2-chloro-5-fluoro-N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide?
2-chloro-5-fluoro-N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 500.92 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-N-(3-methylbutyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 87555245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).