2-(3,4-dichlorophenyl)-4-(3-methylpiperidin-1-yl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]butanamide

C25H29Cl2F3N2O — CID 23567366

IUPAC2-(3,4-dichlorophenyl)-4-(3-methylpiperidin-1-yl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCc1cc(CNC(=O)C(CCN2CCCC(C)C2)c2ccc(Cl)c(Cl)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H29Cl2F3N2O/c1-16-4-3-8-32(15-16)9-7-21(19-5-6-22(26)23(27)13-19)24(33)31-14-18-10-17(2)11-20(12-18)25(28,29)30/h5-6,10-13,16,21H,3-4,7-9,14-15H2,1-2H3,(H,31,33)
InChIKeyWYWOVYLFADGZBW-UHFFFAOYSA-N
MW501.42 g/mol
LogP6.84
Rot. Bonds7

About 2-(3,4-dichlorophenyl)-4-(3-methylpiperidin-1-yl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]butanamide

2-(3,4-dichlorophenyl)-4-(3-methylpiperidin-1-yl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 23567366) has the molecular formula C25H29Cl2F3N2O and a molecular weight of 501.42 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-4-(3-methylpiperidin-1-yl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-4-(3-methylpiperidin-1-yl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]butanamide
PubChem CID23567366
Molecular FormulaC25H29Cl2F3N2O
Molecular Weight501.42 g/mol
Exact Mass500.16
IUPAC Name2-(3,4-dichlorophenyl)-4-(3-methylpiperidin-1-yl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCc1cc(CNC(=O)C(CCN2CCCC(C)C2)c2ccc(Cl)c(Cl)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H29Cl2F3N2O/c1-16-4-3-8-32(15-16)9-7-21(19-5-6-22(26)23(27)13-19)24(33)31-14-18-10-17(2)11-20(12-18)25(28,29)30/h5-6,10-13,16,21H,3-4,7-9,14-15H2,1-2H3,(H,31,33)
InChIKeyWYWOVYLFADGZBW-UHFFFAOYSA-N
XLogP6.84
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.42
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Saredutant
CID 104974
N-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
CID 9850582
2-(3,4-dichlorophenyl)-N-(4-fluoro-3-trifluoromethylbenzyl)-2,N-dimethyl-4-[4-(2-oxo-pyrrolidin-1-yl)-piperidin-1-yl]-butyramide
CID 25221995
2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3,4-dichlorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]acetamide
CID 44358731
N-((1S)-3-(4-(2-(3,4-dichlorophenyl)-N-ethylacetamido)piperidin-1-yl)-1-phenylbutyl)cyclobutanecarboxamide
CID 44590586
2-(3-chlorophenyl)-6-fluoro-N-[[(3R,4S)-3-methylpiperidin-4-yl]methyl]benzamide
CID 46871844
(1S,2R)-2-((4-acetamido-4-phenylpiperidin-1-yl)methyl)-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropanecarboxamide
CID 11273015
(1R,2S)-2-((4-acetamido-4-phenylpiperidin-1-yl)methyl)-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropanecarboxamide
CID 11657014
4-[(3,4-Dichloro-phenyl)-piperidin-4-ylidene-methyl]-N,N-diethyl-benzamide
CID 11796211
N-[2-(3,4-dichlorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-2-(3,5-dimethylphenyl)acetamide
CID 21994270
2-[3,5-bis(trifluoromethyl)phenyl]-N-[2-(3,4-dichlorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-N-methylacetamide
CID 21994340
N-{1-[4-(3,4-Dichloro-benzyl)-piperidin-1-ylmethyl]-2-methyl-propyl}-4-methyl-benzamide
CID 22257689

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-4-(3-methylpiperidin-1-yl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]butanamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-4-(3-methylpiperidin-1-yl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]butanamide (CID 23567366) is 2-(3,4-dichlorophenyl)-4-(3-methylpiperidin-1-yl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-4-(3-methylpiperidin-1-yl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]butanamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-4-(3-methylpiperidin-1-yl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]butanamide is Cc1cc(CNC(=O)C(CCN2CCCC(C)C2)c2ccc(Cl)c(Cl)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-4-(3-methylpiperidin-1-yl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]butanamide?
The InChIKey is WYWOVYLFADGZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2F3N2O/c1-16-4-3-8-32(15-16)9-7-21(19-5-6-22(26)23(27)13-19)24(33)31-14-18-10-17(2)11-20(12-18)25(28,29)30/h5-6,10-13,16,21H,3-4,7-9,14-15H2,1-2H3,(H,31,33).
What are the key properties of 2-(3,4-dichlorophenyl)-4-(3-methylpiperidin-1-yl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]butanamide?
2-(3,4-dichlorophenyl)-4-(3-methylpiperidin-1-yl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 501.42 g/mol, XLogP of 6.84, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-4-(3-methylpiperidin-1-yl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 23567366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).