3,5-dichloro-N-[(4-cyclopropylphenyl)methyl]-2-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide

C27H25Cl2F3N2O2 — CID 68698818

IUPAC3,5-dichloro-N-[(4-cyclopropylphenyl)methyl]-2-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide
SMILESCNc1c(Cl)cc(Cl)cc1C(=O)N(CCc1cccc(OC(F)(F)F)c1)Cc1ccc(C2CC2)cc1
InChIInChI=1S/C27H25Cl2F3N2O2/c1-33-25-23(14-21(28)15-24(25)29)26(35)34(16-18-5-7-19(8-6-18)20-9-10-20)12-11-17-3-2-4-22(13-17)36-27(30,31)32/h2-8,13-15,20,33H,9-12,16H2,1H3
InChIKeyLGVRBWVCWYKPMP-UHFFFAOYSA-N
MW537.41 g/mol
LogP7.70
Rot. Bonds9

About 3,5-dichloro-N-[(4-cyclopropylphenyl)methyl]-2-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide

3,5-dichloro-N-[(4-cyclopropylphenyl)methyl]-2-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide (PubChem CID 68698818) has the molecular formula C27H25Cl2F3N2O2 and a molecular weight of 537.41 g/mol. Its IUPAC name is 3,5-dichloro-N-[(4-cyclopropylphenyl)methyl]-2-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[(4-cyclopropylphenyl)methyl]-2-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide
PubChem CID68698818
Molecular FormulaC27H25Cl2F3N2O2
Molecular Weight537.41 g/mol
Exact Mass536.12
IUPAC Name3,5-dichloro-N-[(4-cyclopropylphenyl)methyl]-2-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide
SMILESCNc1c(Cl)cc(Cl)cc1C(=O)N(CCc1cccc(OC(F)(F)F)c1)Cc1ccc(C2CC2)cc1
InChIInChI=1S/C27H25Cl2F3N2O2/c1-33-25-23(14-21(28)15-24(25)29)26(35)34(16-18-5-7-19(8-6-18)20-9-10-20)12-11-17-3-2-4-22(13-17)36-27(30,31)32/h2-8,13-15,20,33H,9-12,16H2,1H3
InChIKeyLGVRBWVCWYKPMP-UHFFFAOYSA-N
XLogP7.70
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.41
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-6-[cyano(methyl)amino]-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 174558755
2,3-dichloro-6-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 87543735
5-chloro-2-(cyanomethylamino)-N-[(4-cyclopropylphenyl)methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 87542922
5-chloro-N-[(4-cyclopropylphenyl)methyl]-2-(ethylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide
CID 68703247
N-[(4-tert-butylphenyl)methyl]-6-chloro-3-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-2-carboxamide
CID 91043006
N-[(4-tert-butylphenyl)methyl]-5-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide
CID 91010489
N-[(4-tert-butylphenyl)methyl]-2-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide
CID 91616648
N-[(4-tert-butylphenyl)methyl]-5-methyl-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-indole-7-carboxamide;N-[(4-tert-butylphenyl)methyl]-2-[3-(trifluoromethoxy)phenyl]ethanamine
CID 160619672
N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-(3-chloro-5-cyclopropylphenyl)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide
CID 88930092
5-chloro-2-[cyano(methyl)amino]-N-[[4-(trifluoromethoxy)phenyl]methyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 87542931
5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-(cyanomethylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 87542775
5-chloro-N-[(4-cyclopropyl-3-fluorophenyl)methyl]-2-(ethylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 68699676

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(4-cyclopropylphenyl)methyl]-2-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide?
The IUPAC name of 3,5-dichloro-N-[(4-cyclopropylphenyl)methyl]-2-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide (CID 68698818) is 3,5-dichloro-N-[(4-cyclopropylphenyl)methyl]-2-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[(4-cyclopropylphenyl)methyl]-2-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[(4-cyclopropylphenyl)methyl]-2-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide is CNc1c(Cl)cc(Cl)cc1C(=O)N(CCc1cccc(OC(F)(F)F)c1)Cc1ccc(C2CC2)cc1.
What is the InChIKey of 3,5-dichloro-N-[(4-cyclopropylphenyl)methyl]-2-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide?
The InChIKey is LGVRBWVCWYKPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2F3N2O2/c1-33-25-23(14-21(28)15-24(25)29)26(35)34(16-18-5-7-19(8-6-18)20-9-10-20)12-11-17-3-2-4-22(13-17)36-27(30,31)32/h2-8,13-15,20,33H,9-12,16H2,1H3.
What are the key properties of 3,5-dichloro-N-[(4-cyclopropylphenyl)methyl]-2-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide?
3,5-dichloro-N-[(4-cyclopropylphenyl)methyl]-2-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide has a molecular weight of 537.41 g/mol, XLogP of 7.70, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[(4-cyclopropylphenyl)methyl]-2-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]benzamide is sourced from PubChem (CID 68698818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).