4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

C29H27BrF3N7O2 — CID 10054926

IUPAC4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)Nc2cc(Br)cc(C(F)(F)F)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C29H27BrF3N7O2/c30-23-14-22(29(31,32)33)15-24(16-23)34-28(42)40(25-12-10-20(11-13-25)19-4-2-1-3-5-19)17-18-6-8-21(9-7-18)26(41)35-27-36-38-39-37-27/h6-16,19H,1-5,17H2,(H,34,42)(H2,35,36,37,38,39,41)
InChIKeyPFASPXXPEWBXQA-UHFFFAOYSA-N
MW642.48 g/mol
LogP7.52
Rot. Bonds7

About 4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 10054926) has the molecular formula C29H27BrF3N7O2 and a molecular weight of 642.48 g/mol. Its IUPAC name is 4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID10054926
Molecular FormulaC29H27BrF3N7O2
Molecular Weight642.48 g/mol
Exact Mass641.14
IUPAC Name4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)Nc2cc(Br)cc(C(F)(F)F)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C29H27BrF3N7O2/c30-23-14-22(29(31,32)33)15-24(16-23)34-28(42)40(25-12-10-20(11-13-25)19-4-2-1-3-5-19)17-18-6-8-21(9-7-18)26(41)35-27-36-38-39-37-27/h6-16,19H,1-5,17H2,(H,34,42)(H2,35,36,37,38,39,41)
InChIKeyPFASPXXPEWBXQA-UHFFFAOYSA-N
XLogP7.52
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.48
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 10054926) is 4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is O=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)Nc2cc(Br)cc(C(F)(F)F)c2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is PFASPXXPEWBXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrF3N7O2/c30-23-14-22(29(31,32)33)15-24(16-23)34-28(42)40(25-12-10-20(11-13-25)19-4-2-1-3-5-19)17-18-6-8-21(9-7-18)26(41)35-27-36-38-39-37-27/h6-16,19H,1-5,17H2,(H,34,42)(H2,35,36,37,38,39,41).
What are the key properties of 4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 642.48 g/mol, XLogP of 7.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 10054926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).