1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide

C23H27ClF3N3O2 — CID 55898448

IUPAC1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide
SMILESCc1ccccc1OCCCN(C)C(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C23H27ClF3N3O2/c1-16-6-3-4-7-20(16)32-13-5-10-29(2)22(31)17-8-11-30(12-9-17)21-19(24)14-18(15-28-21)23(25,26)27/h3-4,6-7,14-15,17H,5,8-13H2,1-2H3
InChIKeyNCXLXRBCXYSMID-UHFFFAOYSA-N
MW469.94 g/mol
LogP5.21
Rot. Bonds7

About 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide (PubChem CID 55898448) has the molecular formula C23H27ClF3N3O2 and a molecular weight of 469.94 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide
PubChem CID55898448
Molecular FormulaC23H27ClF3N3O2
Molecular Weight469.94 g/mol
Exact Mass469.17
IUPAC Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide
SMILESCc1ccccc1OCCCN(C)C(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C23H27ClF3N3O2/c1-16-6-3-4-7-20(16)32-13-5-10-29(2)22(31)17-8-11-30(12-9-17)21-19(24)14-18(15-28-21)23(25,26)27/h3-4,6-7,14-15,17H,5,8-13H2,1-2H3
InChIKeyNCXLXRBCXYSMID-UHFFFAOYSA-N
XLogP5.21
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.94
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide (CID 55898448) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide is Cc1ccccc1OCCCN(C)C(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide?
The InChIKey is NCXLXRBCXYSMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClF3N3O2/c1-16-6-3-4-7-20(16)32-13-5-10-29(2)22(31)17-8-11-30(12-9-17)21-19(24)14-18(15-28-21)23(25,26)27/h3-4,6-7,14-15,17H,5,8-13H2,1-2H3.
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide?
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide has a molecular weight of 469.94 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-methyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 55898448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).