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

C27H26F3N7O3 — CID 23550066

IUPAC4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(C)(C)c1ccc(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H26F3N7O3/c1-26(2,3)19-8-12-21(13-9-19)37(25(39)31-20-10-14-22(15-11-20)40-27(28,29)30)16-17-4-6-18(7-5-17)23(38)32-24-33-35-36-34-24/h4-15H,16H2,1-3H3,(H,31,39)(H2,32,33,34,35,36,38)
InChIKeyCAOUGDDEPGXZCN-UHFFFAOYSA-N
MW553.55 g/mol
LogP5.89
Rot. Bonds7

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

4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 23550066) has the molecular formula C27H26F3N7O3 and a molecular weight of 553.55 g/mol. Its IUPAC name is 4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID23550066
Molecular FormulaC27H26F3N7O3
Molecular Weight553.55 g/mol
Exact Mass553.20
IUPAC Name4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(C)(C)c1ccc(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H26F3N7O3/c1-26(2,3)19-8-12-21(13-9-19)37(25(39)31-20-10-14-22(15-11-20)40-27(28,29)30)16-17-4-6-18(7-5-17)23(38)32-24-33-35-36-34-24/h4-15H,16H2,1-3H3,(H,31,39)(H2,32,33,34,35,36,38)
InChIKeyCAOUGDDEPGXZCN-UHFFFAOYSA-N
XLogP5.89
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.55
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 23550066) is 4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is CC(C)(C)c1ccc(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is CAOUGDDEPGXZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O3/c1-26(2,3)19-8-12-21(13-9-19)37(25(39)31-20-10-14-22(15-11-20)40-27(28,29)30)16-17-4-6-18(7-5-17)23(38)32-24-33-35-36-34-24/h4-15H,16H2,1-3H3,(H,31,39)(H2,32,33,34,35,36,38).
What are the key properties of 4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[4-tert-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 5.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 23550066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).