4-[[N-[[2,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

C30H25F6N7O2 — CID 22501825

IUPAC4-[[N-[[2,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)Nc2cc(C(F)(F)F)ccc2C(F)(F)F)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C30H25F6N7O2/c31-29(32,33)22-12-15-24(30(34,35)36)25(16-22)37-28(45)43(23-13-10-20(11-14-23)19-4-2-1-3-5-19)17-18-6-8-21(9-7-18)26(44)38-27-39-41-42-40-27/h4,6-16H,1-3,5,17H2,(H,37,45)(H2,38,39,40,41,42,44)
InChIKeySDHWTIJLHCBVMF-UHFFFAOYSA-N
MW629.57 g/mol
LogP7.69
Rot. Bonds7

About 4-[[N-[[2,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[N-[[2,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 22501825) has the molecular formula C30H25F6N7O2 and a molecular weight of 629.57 g/mol. Its IUPAC name is 4-[[N-[[2,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[N-[[2,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID22501825
Molecular FormulaC30H25F6N7O2
Molecular Weight629.57 g/mol
Exact Mass629.20
IUPAC Name4-[[N-[[2,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)Nc2cc(C(F)(F)F)ccc2C(F)(F)F)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C30H25F6N7O2/c31-29(32,33)22-12-15-24(30(34,35)36)25(16-22)37-28(45)43(23-13-10-20(11-14-23)19-4-2-1-3-5-19)17-18-6-8-21(9-7-18)26(44)38-27-39-41-42-40-27/h4,6-16H,1-3,5,17H2,(H,37,45)(H2,38,39,40,41,42,44)
InChIKeySDHWTIJLHCBVMF-UHFFFAOYSA-N
XLogP7.69
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.57
LogP ≤ 57.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[N-[[2,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[N-[[2,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 22501825) is 4-[[N-[[2,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[N-[[2,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[N-[[2,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is O=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)Nc2cc(C(F)(F)F)ccc2C(F)(F)F)c2ccc(C3=CCCCC3)cc2)cc1.
What is the InChIKey of 4-[[N-[[2,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is SDHWTIJLHCBVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F6N7O2/c31-29(32,33)22-12-15-24(30(34,35)36)25(16-22)37-28(45)43(23-13-10-20(11-14-23)19-4-2-1-3-5-19)17-18-6-8-21(9-7-18)26(44)38-27-39-41-42-40-27/h4,6-16H,1-3,5,17H2,(H,37,45)(H2,38,39,40,41,42,44).
What are the key properties of 4-[[N-[[2,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[N-[[2,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 629.57 g/mol, XLogP of 7.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-[[2,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 22501825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).