4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(trifluoromethoxy)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

C24H16ClF6N7O3 — CID 22502221

IUPAC4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(trifluoromethoxy)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C24H16ClF6N7O3/c25-19-10-5-15(11-18(19)23(26,27)28)32-22(40)38(16-6-8-17(9-7-16)41-24(29,30)31)12-13-1-3-14(4-2-13)20(39)33-21-34-36-37-35-21/h1-11H,12H2,(H,32,40)(H2,33,34,35,36,37,39)
InChIKeyKATGBNSMWWCQGM-UHFFFAOYSA-N
MW599.88 g/mol
LogP6.26
Rot. Bonds7

About 4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(trifluoromethoxy)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(trifluoromethoxy)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 22502221) has the molecular formula C24H16ClF6N7O3 and a molecular weight of 599.88 g/mol. Its IUPAC name is 4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(trifluoromethoxy)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(trifluoromethoxy)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID22502221
Molecular FormulaC24H16ClF6N7O3
Molecular Weight599.88 g/mol
Exact Mass599.09
IUPAC Name4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(trifluoromethoxy)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C24H16ClF6N7O3/c25-19-10-5-15(11-18(19)23(26,27)28)32-22(40)38(16-6-8-17(9-7-16)41-24(29,30)31)12-13-1-3-14(4-2-13)20(39)33-21-34-36-37-35-21/h1-11H,12H2,(H,32,40)(H2,33,34,35,36,37,39)
InChIKeyKATGBNSMWWCQGM-UHFFFAOYSA-N
XLogP6.26
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.88
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(trifluoromethoxy)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(trifluoromethoxy)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(trifluoromethoxy)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 22502221) is 4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(trifluoromethoxy)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(trifluoromethoxy)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(trifluoromethoxy)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is O=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(trifluoromethoxy)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is KATGBNSMWWCQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF6N7O3/c25-19-10-5-15(11-18(19)23(26,27)28)32-22(40)38(16-6-8-17(9-7-16)41-24(29,30)31)12-13-1-3-14(4-2-13)20(39)33-21-34-36-37-35-21/h1-11H,12H2,(H,32,40)(H2,33,34,35,36,37,39).
What are the key properties of 4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(trifluoromethoxy)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(trifluoromethoxy)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 599.88 g/mol, XLogP of 6.26, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(trifluoromethoxy)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 22502221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).