N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[3-(3-chlorophenyl)propyl]-2-fluoro-5-(trifluoromethyl)benzamide

C28H27Cl2F4NO — CID 88930081

IUPACN-[(4-tert-butylphenyl)methyl]-3-chloro-N-[3-(3-chlorophenyl)propyl]-2-fluoro-5-(trifluoromethyl)benzamide
SMILESCC(C)(C)c1ccc(CN(CCCc2cccc(Cl)c2)C(=O)c2cc(C(F)(F)F)cc(Cl)c2F)cc1
InChIInChI=1S/C28H27Cl2F4NO/c1-27(2,3)20-11-9-19(10-12-20)17-35(13-5-7-18-6-4-8-22(29)14-18)26(36)23-15-21(28(32,33)34)16-24(30)25(23)31/h4,6,8-12,14-16H,5,7,13,17H2,1-3H3
InChIKeyDSRRXNMVGODAAM-UHFFFAOYSA-N
MW540.43 g/mol
LogP8.72
Rot. Bonds7

About N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[3-(3-chlorophenyl)propyl]-2-fluoro-5-(trifluoromethyl)benzamide

N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[3-(3-chlorophenyl)propyl]-2-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 88930081) has the molecular formula C28H27Cl2F4NO and a molecular weight of 540.43 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[3-(3-chlorophenyl)propyl]-2-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-3-chloro-N-[3-(3-chlorophenyl)propyl]-2-fluoro-5-(trifluoromethyl)benzamide
PubChem CID88930081
Molecular FormulaC28H27Cl2F4NO
Molecular Weight540.43 g/mol
Exact Mass539.14
IUPAC NameN-[(4-tert-butylphenyl)methyl]-3-chloro-N-[3-(3-chlorophenyl)propyl]-2-fluoro-5-(trifluoromethyl)benzamide
SMILESCC(C)(C)c1ccc(CN(CCCc2cccc(Cl)c2)C(=O)c2cc(C(F)(F)F)cc(Cl)c2F)cc1
InChIInChI=1S/C28H27Cl2F4NO/c1-27(2,3)20-11-9-19(10-12-20)17-35(13-5-7-18-6-4-8-22(29)14-18)26(36)23-15-21(28(32,33)34)16-24(30)25(23)31/h4,6,8-12,14-16H,5,7,13,17H2,1-3H3
InChIKeyDSRRXNMVGODAAM-UHFFFAOYSA-N
XLogP8.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.43
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[3-(3-chlorophenyl)propyl]-2-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[3-(3-chlorophenyl)propyl]-2-fluoro-5-(trifluoromethyl)benzamide (CID 88930081) is N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[3-(3-chlorophenyl)propyl]-2-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[3-(3-chlorophenyl)propyl]-2-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[3-(3-chlorophenyl)propyl]-2-fluoro-5-(trifluoromethyl)benzamide is CC(C)(C)c1ccc(CN(CCCc2cccc(Cl)c2)C(=O)c2cc(C(F)(F)F)cc(Cl)c2F)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[3-(3-chlorophenyl)propyl]-2-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is DSRRXNMVGODAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2F4NO/c1-27(2,3)20-11-9-19(10-12-20)17-35(13-5-7-18-6-4-8-22(29)14-18)26(36)23-15-21(28(32,33)34)16-24(30)25(23)31/h4,6,8-12,14-16H,5,7,13,17H2,1-3H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[3-(3-chlorophenyl)propyl]-2-fluoro-5-(trifluoromethyl)benzamide?
N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[3-(3-chlorophenyl)propyl]-2-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 540.43 g/mol, XLogP of 8.72, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[3-(3-chlorophenyl)propyl]-2-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 88930081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).