2-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide

C18H22F3N5O — CID 46971969

IUPAC2-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESCC(Cn1cncn1)C(=O)Nc1ccc(N2CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C18H22F3N5O/c1-13(10-26-12-22-11-23-26)17(27)24-14-5-6-16(15(9-14)18(19,20)21)25-7-3-2-4-8-25/h5-6,9,11-13H,2-4,7-8,10H2,1H3,(H,24,27)
InChIKeyFJLJQLUCAFGTTR-UHFFFAOYSA-N
MW381.40 g/mol
LogP3.56
Rot. Bonds5

About 2-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide

2-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 46971969) has the molecular formula C18H22F3N5O and a molecular weight of 381.40 g/mol. Its IUPAC name is 2-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound Name2-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID46971969
Molecular FormulaC18H22F3N5O
Molecular Weight381.40 g/mol
Exact Mass381.18
IUPAC Name2-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESCC(Cn1cncn1)C(=O)Nc1ccc(N2CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C18H22F3N5O/c1-13(10-26-12-22-11-23-26)17(27)24-14-5-6-16(15(9-14)18(19,20)21)25-7-3-2-4-8-25/h5-6,9,11-13H,2-4,7-8,10H2,1H3,(H,24,27)
InChIKeyFJLJQLUCAFGTTR-UHFFFAOYSA-N
XLogP3.56
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(4-methoxyphenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide
CID 42563469
2-methyl-N-[4-(3-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]propanamide
CID 143229752
1-methyl-6-oxo-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 46972203
N-[4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 53328921
2-methyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 46972255
N-(2,3-dihydro-1H-inden-2-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide
CID 131926945
4-hydroxy-N-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 126785668
(2S)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide
CID 51592077
1,3-dimethyl-2,6-dioxo-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 46969268
2-methyl-N-(2-pyridin-4-ylethyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 131925012
(2S)-2-methyl-3-pyrazol-1-yl-N-(3-pyrrolidin-1-ylphenyl)propanamide
CID 51495526
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)-2-methylpropanamide
CID 153366055

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of 2-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide (CID 46971969) is 2-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for 2-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for 2-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide is CC(Cn1cncn1)C(=O)Nc1ccc(N2CCCCC2)c(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is FJLJQLUCAFGTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O/c1-13(10-26-12-22-11-23-26)17(27)24-14-5-6-16(15(9-14)18(19,20)21)25-7-3-2-4-8-25/h5-6,9,11-13H,2-4,7-8,10H2,1H3,(H,24,27).
What are the key properties of 2-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide?
2-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 381.40 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 46971969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).