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

C27H25BrF3N7O2 — CID 10077553

IUPAC4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-tert-butylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(C)(C)c1ccc(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Nc2cc(Br)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H25BrF3N7O2/c1-26(2,3)18-8-10-22(11-9-18)38(25(40)32-21-13-19(27(29,30)31)12-20(28)14-21)15-16-4-6-17(7-5-16)23(39)33-24-34-36-37-35-24/h4-14H,15H2,1-3H3,(H,32,40)(H2,33,34,35,36,37,39)
InChIKeyIIMHTZBLTWBPQM-UHFFFAOYSA-N
MW616.44 g/mol
LogP6.77
Rot. Bonds6

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

4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-tert-butylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 10077553) has the molecular formula C27H25BrF3N7O2 and a molecular weight of 616.44 g/mol. Its IUPAC name is 4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-tert-butylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-tert-butylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID10077553
Molecular FormulaC27H25BrF3N7O2
Molecular Weight616.44 g/mol
Exact Mass615.12
IUPAC Name4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-tert-butylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(C)(C)c1ccc(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Nc2cc(Br)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H25BrF3N7O2/c1-26(2,3)18-8-10-22(11-9-18)38(25(40)32-21-13-19(27(29,30)31)12-20(28)14-21)15-16-4-6-17(7-5-16)23(39)33-24-34-36-37-35-24/h4-14H,15H2,1-3H3,(H,32,40)(H2,33,34,35,36,37,39)
InChIKeyIIMHTZBLTWBPQM-UHFFFAOYSA-N
XLogP6.77
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.44
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(4-Bromo-phenyl)-8-tert-butyl-2-oxo-1,3-diaza-spiro[4.5]dec-1-ylmethyl]-N-(2H-tetrazol-5-yl)-benzamide
CID 11757662
4-[8-tert-Butyl-2-oxo-3-(4-trifluoromethyl-phenyl)-1,3-diaza-spiro[4.5]dec-1-ylmethyl]-N-(2H-tetrazol-5-yl)-benzamide
CID 44404227
4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 10054926
4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 10100286
4-[[8-tert-butyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxo-1,3-diazaspiro[4.5]decan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 10415706
4-[[4-cyclohexyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 10415856
4-[(4-cyclohexyl-N-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 20770348
4-[[N-[[2,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 22501825
4-[[4-(cyclohexen-1-yl)phenyl]-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 22501906
N-(4-cyclohexylphenyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]-3-(trifluoromethyl)benzamide
CID 22502013
4-[(4-cyclohexyl-N-[2-(2,4-difluorophenyl)acetyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 22502038
4-[[N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 22502055

Frequently Asked Questions

What is the IUPAC name of 4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-tert-butylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-tert-butylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 10077553) is 4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-tert-butylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-tert-butylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-tert-butylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is CC(C)(C)c1ccc(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Nc2cc(Br)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-tert-butylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is IIMHTZBLTWBPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrF3N7O2/c1-26(2,3)18-8-10-22(11-9-18)38(25(40)32-21-13-19(27(29,30)31)12-20(28)14-21)15-16-4-6-17(7-5-16)23(39)33-24-34-36-37-35-24/h4-14H,15H2,1-3H3,(H,32,40)(H2,33,34,35,36,37,39).
What are the key properties of 4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-tert-butylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[N-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoyl]-4-tert-butylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 616.44 g/mol, XLogP of 6.77, 6 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-tert-butylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 10077553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).