N-[4-[butyl(cyclopropyl)amino]-2-(3,4-dichlorophenyl)butyl]-3,5-bis(trifluoromethyl)benzamide

C26H28Cl2F6N2O — CID 23567649

IUPACN-[4-[butyl(cyclopropyl)amino]-2-(3,4-dichlorophenyl)butyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCCCCN(CCC(CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1)C1CC1
InChIInChI=1S/C26H28Cl2F6N2O/c1-2-3-9-36(21-5-6-21)10-8-17(16-4-7-22(27)23(28)13-16)15-35-24(37)18-11-19(25(29,30)31)14-20(12-18)26(32,33)34/h4,7,11-14,17,21H,2-3,5-6,8-10,15H2,1H3,(H,35,37)
InChIKeyYBJMEUDETNAOEV-UHFFFAOYSA-N
MW569.42 g/mol
LogP8.20
Rot. Bonds11

About N-[4-[butyl(cyclopropyl)amino]-2-(3,4-dichlorophenyl)butyl]-3,5-bis(trifluoromethyl)benzamide

N-[4-[butyl(cyclopropyl)amino]-2-(3,4-dichlorophenyl)butyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 23567649) has the molecular formula C26H28Cl2F6N2O and a molecular weight of 569.42 g/mol. Its IUPAC name is N-[4-[butyl(cyclopropyl)amino]-2-(3,4-dichlorophenyl)butyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[butyl(cyclopropyl)amino]-2-(3,4-dichlorophenyl)butyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID23567649
Molecular FormulaC26H28Cl2F6N2O
Molecular Weight569.42 g/mol
Exact Mass568.15
IUPAC NameN-[4-[butyl(cyclopropyl)amino]-2-(3,4-dichlorophenyl)butyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCCCCN(CCC(CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1)C1CC1
InChIInChI=1S/C26H28Cl2F6N2O/c1-2-3-9-36(21-5-6-21)10-8-17(16-4-7-22(27)23(28)13-16)15-35-24(37)18-11-19(25(29,30)31)14-20(12-18)26(32,33)34/h4,7,11-14,17,21H,2-3,5-6,8-10,15H2,1H3,(H,35,37)
InChIKeyYBJMEUDETNAOEV-UHFFFAOYSA-N
XLogP8.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.42
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-[butyl(cyclopropyl)amino]-2-(3,4-dichlorophenyl)butyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[butyl(cyclopropyl)amino]-2-(3,4-dichlorophenyl)butyl]-3,5-bis(trifluoromethyl)benzamide (CID 23567649) is N-[4-[butyl(cyclopropyl)amino]-2-(3,4-dichlorophenyl)butyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[butyl(cyclopropyl)amino]-2-(3,4-dichlorophenyl)butyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[butyl(cyclopropyl)amino]-2-(3,4-dichlorophenyl)butyl]-3,5-bis(trifluoromethyl)benzamide is CCCCN(CCC(CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1)C1CC1.
What is the InChIKey of N-[4-[butyl(cyclopropyl)amino]-2-(3,4-dichlorophenyl)butyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is YBJMEUDETNAOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2F6N2O/c1-2-3-9-36(21-5-6-21)10-8-17(16-4-7-22(27)23(28)13-16)15-35-24(37)18-11-19(25(29,30)31)14-20(12-18)26(32,33)34/h4,7,11-14,17,21H,2-3,5-6,8-10,15H2,1H3,(H,35,37).
What are the key properties of N-[4-[butyl(cyclopropyl)amino]-2-(3,4-dichlorophenyl)butyl]-3,5-bis(trifluoromethyl)benzamide?
N-[4-[butyl(cyclopropyl)amino]-2-(3,4-dichlorophenyl)butyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 569.42 g/mol, XLogP of 8.20, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[butyl(cyclopropyl)amino]-2-(3,4-dichlorophenyl)butyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 23567649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).