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

C27H26F3N7O3 — CID 23549918

IUPAC4-[[4-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCCCCc1ccc(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H26F3N7O3/c1-2-3-4-18-7-13-22(14-8-18)37(26(39)31-21-11-15-23(16-12-21)40-27(28,29)30)17-19-5-9-20(10-6-19)24(38)32-25-33-35-36-34-25/h5-16H,2-4,17H2,1H3,(H,31,39)(H2,32,33,34,35,36,38)
InChIKeyQBDWZPVITFCQCZ-UHFFFAOYSA-N
MW553.55 g/mol
LogP5.93
Rot. Bonds10

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

4-[[4-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 23549918) has the molecular formula C27H26F3N7O3 and a molecular weight of 553.55 g/mol. Its IUPAC name is 4-[[4-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[4-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID23549918
Molecular FormulaC27H26F3N7O3
Molecular Weight553.55 g/mol
Exact Mass553.20
IUPAC Name4-[[4-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCCCCc1ccc(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H26F3N7O3/c1-2-3-4-18-7-13-22(14-8-18)37(26(39)31-21-11-15-23(16-12-21)40-27(28,29)30)17-19-5-9-20(10-6-19)24(38)32-25-33-35-36-34-25/h5-16H,2-4,17H2,1H3,(H,31,39)(H2,32,33,34,35,36,38)
InChIKeyQBDWZPVITFCQCZ-UHFFFAOYSA-N
XLogP5.93
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.55
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[4-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 23549918) is 4-[[4-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[4-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[4-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is CCCCc1ccc(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[[4-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is QBDWZPVITFCQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O3/c1-2-3-4-18-7-13-22(14-8-18)37(26(39)31-21-11-15-23(16-12-21)40-27(28,29)30)17-19-5-9-20(10-6-19)24(38)32-25-33-35-36-34-25/h5-16H,2-4,17H2,1H3,(H,31,39)(H2,32,33,34,35,36,38).
What are the key properties of 4-[[4-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[4-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 553.55 g/mol, XLogP of 5.93, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 23549918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).