5-chloro-N-[(4-cyclopropyl-3-fluorophenyl)methyl]-2-(ethylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide

C28H27ClF4N2O — CID 68699676

IUPAC5-chloro-N-[(4-cyclopropyl-3-fluorophenyl)methyl]-2-(ethylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
SMILESCCNc1ccc(Cl)cc1C(=O)N(CCc1cccc(C(F)(F)F)c1)Cc1ccc(C2CC2)c(F)c1
InChIInChI=1S/C28H27ClF4N2O/c1-2-34-26-11-9-22(29)16-24(26)27(36)35(13-12-18-4-3-5-21(14-18)28(31,32)33)17-19-6-10-23(20-7-8-20)25(30)15-19/h3-6,9-11,14-16,20,34H,2,7-8,12-13,17H2,1H3
InChIKeyXJBXQHQLWWPQDB-UHFFFAOYSA-N
MW518.98 g/mol
LogP7.69
Rot. Bonds9

About 5-chloro-N-[(4-cyclopropyl-3-fluorophenyl)methyl]-2-(ethylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide

5-chloro-N-[(4-cyclopropyl-3-fluorophenyl)methyl]-2-(ethylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide (PubChem CID 68699676) has the molecular formula C28H27ClF4N2O and a molecular weight of 518.98 g/mol. Its IUPAC name is 5-chloro-N-[(4-cyclopropyl-3-fluorophenyl)methyl]-2-(ethylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name5-chloro-N-[(4-cyclopropyl-3-fluorophenyl)methyl]-2-(ethylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
PubChem CID68699676
Molecular FormulaC28H27ClF4N2O
Molecular Weight518.98 g/mol
Exact Mass518.17
IUPAC Name5-chloro-N-[(4-cyclopropyl-3-fluorophenyl)methyl]-2-(ethylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
SMILESCCNc1ccc(Cl)cc1C(=O)N(CCc1cccc(C(F)(F)F)c1)Cc1ccc(C2CC2)c(F)c1
InChIInChI=1S/C28H27ClF4N2O/c1-2-34-26-11-9-22(29)16-24(26)27(36)35(13-12-18-4-3-5-21(14-18)28(31,32)33)17-19-6-10-23(20-7-8-20)25(30)15-19/h3-6,9-11,14-16,20,34H,2,7-8,12-13,17H2,1H3
InChIKeyXJBXQHQLWWPQDB-UHFFFAOYSA-N
XLogP7.69
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.98
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(4-cyclopropyl-3-fluorophenyl)methyl]-2-(ethylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide?
The IUPAC name of 5-chloro-N-[(4-cyclopropyl-3-fluorophenyl)methyl]-2-(ethylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide (CID 68699676) is 5-chloro-N-[(4-cyclopropyl-3-fluorophenyl)methyl]-2-(ethylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide.
What is the SMILES notation for 5-chloro-N-[(4-cyclopropyl-3-fluorophenyl)methyl]-2-(ethylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide?
The canonical SMILES for 5-chloro-N-[(4-cyclopropyl-3-fluorophenyl)methyl]-2-(ethylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide is CCNc1ccc(Cl)cc1C(=O)N(CCc1cccc(C(F)(F)F)c1)Cc1ccc(C2CC2)c(F)c1.
What is the InChIKey of 5-chloro-N-[(4-cyclopropyl-3-fluorophenyl)methyl]-2-(ethylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide?
The InChIKey is XJBXQHQLWWPQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF4N2O/c1-2-34-26-11-9-22(29)16-24(26)27(36)35(13-12-18-4-3-5-21(14-18)28(31,32)33)17-19-6-10-23(20-7-8-20)25(30)15-19/h3-6,9-11,14-16,20,34H,2,7-8,12-13,17H2,1H3.
What are the key properties of 5-chloro-N-[(4-cyclopropyl-3-fluorophenyl)methyl]-2-(ethylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide?
5-chloro-N-[(4-cyclopropyl-3-fluorophenyl)methyl]-2-(ethylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide has a molecular weight of 518.98 g/mol, XLogP of 7.69, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(4-cyclopropyl-3-fluorophenyl)methyl]-2-(ethylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide is sourced from PubChem (CID 68699676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).