6-chloro-N-[5-[4-(4-methoxyphenyl)piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C26H23ClF3N3O3 — CID 87727953

IUPAC6-chloro-N-[5-[4-(4-methoxyphenyl)piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCOc1ccc(C2CCN(C(=O)c3ccc(C(F)(F)F)c(NC(=O)c4ccc(Cl)nc4)c3)CC2)cc1
InChIInChI=1S/C26H23ClF3N3O3/c1-36-20-6-2-16(3-7-20)17-10-12-33(13-11-17)25(35)18-4-8-21(26(28,29)30)22(14-18)32-24(34)19-5-9-23(27)31-15-19/h2-9,14-15,17H,10-13H2,1H3,(H,32,34)
InChIKeyOBWPMZVQXNCSNB-UHFFFAOYSA-N
MW517.94 g/mol
LogP6.03
Rot. Bonds5

About 6-chloro-N-[5-[4-(4-methoxyphenyl)piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide

6-chloro-N-[5-[4-(4-methoxyphenyl)piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 87727953) has the molecular formula C26H23ClF3N3O3 and a molecular weight of 517.94 g/mol. Its IUPAC name is 6-chloro-N-[5-[4-(4-methoxyphenyl)piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[5-[4-(4-methoxyphenyl)piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID87727953
Molecular FormulaC26H23ClF3N3O3
Molecular Weight517.94 g/mol
Exact Mass517.14
IUPAC Name6-chloro-N-[5-[4-(4-methoxyphenyl)piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCOc1ccc(C2CCN(C(=O)c3ccc(C(F)(F)F)c(NC(=O)c4ccc(Cl)nc4)c3)CC2)cc1
InChIInChI=1S/C26H23ClF3N3O3/c1-36-20-6-2-16(3-7-20)17-10-12-33(13-11-17)25(35)18-4-8-21(26(28,29)30)22(14-18)32-24(34)19-5-9-23(27)31-15-19/h2-9,14-15,17H,10-13H2,1H3,(H,32,34)
InChIKeyOBWPMZVQXNCSNB-UHFFFAOYSA-N
XLogP6.03
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.94
LogP ≤ 56.03
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 6-chloro-N-[5-[4-(4-methoxyphenyl)piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[5-[4-(4-methoxyphenyl)piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 87727953) is 6-chloro-N-[5-[4-(4-methoxyphenyl)piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[5-[4-(4-methoxyphenyl)piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[5-[4-(4-methoxyphenyl)piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide is COc1ccc(C2CCN(C(=O)c3ccc(C(F)(F)F)c(NC(=O)c4ccc(Cl)nc4)c3)CC2)cc1.
What is the InChIKey of 6-chloro-N-[5-[4-(4-methoxyphenyl)piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is OBWPMZVQXNCSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N3O3/c1-36-20-6-2-16(3-7-20)17-10-12-33(13-11-17)25(35)18-4-8-21(26(28,29)30)22(14-18)32-24(34)19-5-9-23(27)31-15-19/h2-9,14-15,17H,10-13H2,1H3,(H,32,34).
What are the key properties of 6-chloro-N-[5-[4-(4-methoxyphenyl)piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
6-chloro-N-[5-[4-(4-methoxyphenyl)piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 517.94 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[5-[4-(4-methoxyphenyl)piperidine-1-carbonyl]-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 87727953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).