N-[2-(3,4-dichlorophenyl)-4-(2-methylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide

C25H26Cl2F6N2O — CID 23567611

IUPACN-[2-(3,4-dichlorophenyl)-4-(2-methylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCC1CCCCN1CCC(CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H26Cl2F6N2O/c1-15-4-2-3-8-35(15)9-7-17(16-5-6-21(26)22(27)12-16)14-34-23(36)18-10-19(24(28,29)30)13-20(11-18)25(31,32)33/h5-6,10-13,15,17H,2-4,7-9,14H2,1H3,(H,34,36)
InChIKeyOFEZXNKBQCNCPY-UHFFFAOYSA-N
MW555.39 g/mol
LogP7.81
Rot. Bonds7

About N-[2-(3,4-dichlorophenyl)-4-(2-methylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide

N-[2-(3,4-dichlorophenyl)-4-(2-methylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 23567611) has the molecular formula C25H26Cl2F6N2O and a molecular weight of 555.39 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-(2-methylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-4-(2-methylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID23567611
Molecular FormulaC25H26Cl2F6N2O
Molecular Weight555.39 g/mol
Exact Mass554.13
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-(2-methylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCC1CCCCN1CCC(CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H26Cl2F6N2O/c1-15-4-2-3-8-35(15)9-7-17(16-5-6-21(26)22(27)12-16)14-34-23(36)18-10-19(24(28,29)30)13-20(11-18)25(31,32)33/h5-6,10-13,15,17H,2-4,7-9,14H2,1H3,(H,34,36)
InChIKeyOFEZXNKBQCNCPY-UHFFFAOYSA-N
XLogP7.81
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.39
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Saredutant
CID 104974
Dnk 333
CID 9939040
Ssr-504734
CID 9954540
2,3-Dichloro-N-[2-(4,4-difluoro-piperidin-1-yl)-2-(4-fluoro-phenyl)-ethyl]-benzamide
CID 73442861
Ssr-103800
CID 53316381
N-methyl-SSR504734
CID 11704260
(2r)-2-Amino-3-(3-Chlorophenyl)-1-[4-(2,5-Difluorobenzoyl)piperazin-1-Yl]propan-1-One
CID 53249967
3,4-dichloro-N-[1-(2,4-dimethylphenyl)ethyl]benzamide
CID 2807080
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
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[(3-phenylpropylamino)methyl]piperidin-1-yl]methanone
CID 132256764

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-(2-methylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-(2-methylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide (CID 23567611) is N-[2-(3,4-dichlorophenyl)-4-(2-methylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-(2-methylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-(2-methylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide is CC1CCCCN1CCC(CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-(2-methylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is OFEZXNKBQCNCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2F6N2O/c1-15-4-2-3-8-35(15)9-7-17(16-5-6-21(26)22(27)12-16)14-34-23(36)18-10-19(24(28,29)30)13-20(11-18)25(31,32)33/h5-6,10-13,15,17H,2-4,7-9,14H2,1H3,(H,34,36).
What are the key properties of N-[2-(3,4-dichlorophenyl)-4-(2-methylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide?
N-[2-(3,4-dichlorophenyl)-4-(2-methylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 555.39 g/mol, XLogP of 7.81, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-4-(2-methylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 23567611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).