2-chloro-N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]pyridine-4-carboxamide

C22H25ClF3N3O — CID 45194918

IUPAC2-chloro-N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]pyridine-4-carboxamide
SMILESCN(CC1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1ccnc(Cl)c1
InChIInChI=1S/C22H25ClF3N3O/c1-28(21(30)18-7-9-27-20(23)13-18)14-17-5-3-10-29(15-17)11-8-16-4-2-6-19(12-16)22(24,25)26/h2,4,6-7,9,12-13,17H,3,5,8,10-11,14-15H2,1H3
InChIKeyXWWGVVJPCNDDOV-UHFFFAOYSA-N
MW439.91 g/mol
LogP4.78
Rot. Bonds6

About 2-chloro-N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]pyridine-4-carboxamide

2-chloro-N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]pyridine-4-carboxamide (PubChem CID 45194918) has the molecular formula C22H25ClF3N3O and a molecular weight of 439.91 g/mol. Its IUPAC name is 2-chloro-N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]pyridine-4-carboxamide
PubChem CID45194918
Molecular FormulaC22H25ClF3N3O
Molecular Weight439.91 g/mol
Exact Mass439.16
IUPAC Name2-chloro-N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]pyridine-4-carboxamide
SMILESCN(CC1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1ccnc(Cl)c1
InChIInChI=1S/C22H25ClF3N3O/c1-28(21(30)18-7-9-27-20(23)13-18)14-17-5-3-10-29(15-17)11-8-16-4-2-6-19(12-16)22(24,25)26/h2,4,6-7,9,12-13,17H,3,5,8,10-11,14-15H2,1H3
InChIKeyXWWGVVJPCNDDOV-UHFFFAOYSA-N
XLogP4.78
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.91
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]benzamide
CID 45210227
N-methyl-N-[[(3R)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]thiophene-3-carboxamide
CID 26335690
N-methyl-N-[[(3R)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]-1H-imidazole-2-carboxamide
CID 97278455
2-hydroxy-N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]acetamide
CID 72913282
2-(dimethylamino)-N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]acetamide
CID 56718790
N-methyl-N-[[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]cyclopentanecarboxamide
CID 42401637
3-hydroxy-N-methyl-N-[[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]propanamide
CID 97281757
N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]pyridine-4-carboxamide
CID 42594811
2,4-difluoro-N-methyl-N-[[(3R)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]benzamide
CID 42593796
2-[methyl-[[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]acetic acid
CID 97268510
2-(4-methoxyphenyl)-N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]acetamide
CID 45187969
N-methyl-N-[(6-methyl-2-pyridinyl)methyl]-1-[(3R)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methanamine
CID 42462311

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]pyridine-4-carboxamide (CID 45194918) is 2-chloro-N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]pyridine-4-carboxamide is CN(CC1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1ccnc(Cl)c1.
What is the InChIKey of 2-chloro-N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]pyridine-4-carboxamide?
The InChIKey is XWWGVVJPCNDDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N3O/c1-28(21(30)18-7-9-27-20(23)13-18)14-17-5-3-10-29(15-17)11-8-16-4-2-6-19(12-16)22(24,25)26/h2,4,6-7,9,12-13,17H,3,5,8,10-11,14-15H2,1H3.
What are the key properties of 2-chloro-N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]pyridine-4-carboxamide?
2-chloro-N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]pyridine-4-carboxamide has a molecular weight of 439.91 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 45194918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).