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

C25H26Cl2F6N2O — CID 23567616

IUPACN-[2-(3,4-dichlorophenyl)-4-(3-methylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCC1CCCN(CCC(CNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C25H26Cl2F6N2O/c1-15-3-2-7-35(14-15)8-6-17(16-4-5-21(26)22(27)11-16)13-34-23(36)18-9-19(24(28,29)30)12-20(10-18)25(31,32)33/h4-5,9-12,15,17H,2-3,6-8,13-14H2,1H3,(H,34,36)
InChIKeyXIJIBILXHKYFPQ-UHFFFAOYSA-N
MW555.39 g/mol
LogP7.67
Rot. Bonds7

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

N-[2-(3,4-dichlorophenyl)-4-(3-methylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 23567616) has the molecular formula C25H26Cl2F6N2O and a molecular weight of 555.39 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-(3-methylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-4-(3-methylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID23567616
Molecular FormulaC25H26Cl2F6N2O
Molecular Weight555.39 g/mol
Exact Mass554.13
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-(3-methylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCC1CCCN(CCC(CNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C25H26Cl2F6N2O/c1-15-3-2-7-35(14-15)8-6-17(16-4-5-21(26)22(27)11-16)13-34-23(36)18-9-19(24(28,29)30)12-20(10-18)25(31,32)33/h4-5,9-12,15,17H,2-3,6-8,13-14H2,1H3,(H,34,36)
InChIKeyXIJIBILXHKYFPQ-UHFFFAOYSA-N
XLogP7.67
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 ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-(3-methylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-(3-methylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide (CID 23567616) is N-[2-(3,4-dichlorophenyl)-4-(3-methylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-(3-methylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-(3-methylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide is CC1CCCN(CCC(CNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-(3-methylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is XIJIBILXHKYFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2F6N2O/c1-15-3-2-7-35(14-15)8-6-17(16-4-5-21(26)22(27)11-16)13-34-23(36)18-9-19(24(28,29)30)12-20(10-18)25(31,32)33/h4-5,9-12,15,17H,2-3,6-8,13-14H2,1H3,(H,34,36).
What are the key properties of N-[2-(3,4-dichlorophenyl)-4-(3-methylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide?
N-[2-(3,4-dichlorophenyl)-4-(3-methylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 555.39 g/mol, XLogP of 7.67, 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-(3-methylpiperidin-1-yl)butyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 23567616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).