N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]-3-(trifluoromethyl)benzamide

C25H21F6N3O2 — CID 42700455

IUPACN-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)N(CCNC(=O)c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H21F6N3O2/c1-16-8-10-20(11-9-16)33-23(36)34(21-7-3-6-19(15-21)25(29,30)31)13-12-32-22(35)17-4-2-5-18(14-17)24(26,27)28/h2-11,14-15H,12-13H2,1H3,(H,32,35)(H,33,36)
InChIKeyNDKZFKWFPSRTMZ-UHFFFAOYSA-N
MW509.45 g/mol
LogP6.50
Rot. Bonds6

About N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]-3-(trifluoromethyl)benzamide

N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 42700455) has the molecular formula C25H21F6N3O2 and a molecular weight of 509.45 g/mol. Its IUPAC name is N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]-3-(trifluoromethyl)benzamide
PubChem CID42700455
Molecular FormulaC25H21F6N3O2
Molecular Weight509.45 g/mol
Exact Mass509.15
IUPAC NameN-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)N(CCNC(=O)c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H21F6N3O2/c1-16-8-10-20(11-9-16)33-23(36)34(21-7-3-6-19(15-21)25(29,30)31)13-12-32-22(35)17-4-2-5-18(14-17)24(26,27)28/h2-11,14-15H,12-13H2,1H3,(H,32,35)(H,33,36)
InChIKeyNDKZFKWFPSRTMZ-UHFFFAOYSA-N
XLogP6.50
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.45
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]acetamide
CID 3891258
3-bromo-N-[2-[N-[(4-chlorophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]benzamide
CID 42700426
N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]hexanamide
CID 4656137
N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]cyclohexanecarboxamide
CID 42700449
N-[2-[4-fluoro-N-[(3-methoxyphenyl)carbamoyl]anilino]ethyl]-3-(trifluoromethyl)benzamide
CID 3919303
N-[2-[N-acetyl-3-(trifluoromethyl)anilino]ethyl]-3-chlorobenzamide
CID 113061451
N-[2-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]ethyl]benzamide
CID 42705527
4-chloro-N-[2-[N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]benzamide
CID 42702821
1-[2-[(2,6-dimethylphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]urea
CID 3720684
N-[2-[N-[(4-chlorophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]nonanamide
CID 4235291
N-[2-[4-fluoro-N-(phenylcarbamoyl)anilino]ethyl]-4-methylbenzamide
CID 42705451
4-tert-butyl-N-[2-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]ethyl]benzamide
CID 42726194

Frequently Asked Questions

What is the IUPAC name of N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]-3-(trifluoromethyl)benzamide (CID 42700455) is N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)N(CCNC(=O)c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is NDKZFKWFPSRTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F6N3O2/c1-16-8-10-20(11-9-16)33-23(36)34(21-7-3-6-19(15-21)25(29,30)31)13-12-32-22(35)17-4-2-5-18(14-17)24(26,27)28/h2-11,14-15H,12-13H2,1H3,(H,32,35)(H,33,36).
What are the key properties of N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]-3-(trifluoromethyl)benzamide?
N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 509.45 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 42700455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).