4-[[4-cyclohexyl-N-[(3,5-dichlorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

C29H29Cl2N7O2 — CID 23549971

IUPAC4-[[4-cyclohexyl-N-[(3,5-dichlorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)NCc2cc(Cl)cc(Cl)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C29H29Cl2N7O2/c30-24-14-20(15-25(31)16-24)17-32-29(40)38(26-12-10-22(11-13-26)21-4-2-1-3-5-21)18-19-6-8-23(9-7-19)27(39)33-28-34-36-37-35-28/h6-16,21H,1-5,17-18H2,(H,32,40)(H2,33,34,35,36,37,39)
InChIKeyXBVNBSRXUMQNDA-UHFFFAOYSA-N
MW578.50 g/mol
LogP6.72
Rot. Bonds8

About 4-[[4-cyclohexyl-N-[(3,5-dichlorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[4-cyclohexyl-N-[(3,5-dichlorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 23549971) has the molecular formula C29H29Cl2N7O2 and a molecular weight of 578.50 g/mol. Its IUPAC name is 4-[[4-cyclohexyl-N-[(3,5-dichlorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[4-cyclohexyl-N-[(3,5-dichlorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID23549971
Molecular FormulaC29H29Cl2N7O2
Molecular Weight578.50 g/mol
Exact Mass577.18
IUPAC Name4-[[4-cyclohexyl-N-[(3,5-dichlorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)NCc2cc(Cl)cc(Cl)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C29H29Cl2N7O2/c30-24-14-20(15-25(31)16-24)17-32-29(40)38(26-12-10-22(11-13-26)21-4-2-1-3-5-21)18-19-6-8-23(9-7-19)27(39)33-28-34-36-37-35-28/h6-16,21H,1-5,17-18H2,(H,32,40)(H2,33,34,35,36,37,39)
InChIKeyXBVNBSRXUMQNDA-UHFFFAOYSA-N
XLogP6.72
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.50
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[4-cyclohexyl-N-[(3,5-dichlorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyclohexyl-N-[(3,5-dichlorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[4-cyclohexyl-N-[(3,5-dichlorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 23549971) is 4-[[4-cyclohexyl-N-[(3,5-dichlorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[4-cyclohexyl-N-[(3,5-dichlorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[4-cyclohexyl-N-[(3,5-dichlorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is O=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)NCc2cc(Cl)cc(Cl)c2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 4-[[4-cyclohexyl-N-[(3,5-dichlorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is XBVNBSRXUMQNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N7O2/c30-24-14-20(15-25(31)16-24)17-32-29(40)38(26-12-10-22(11-13-26)21-4-2-1-3-5-21)18-19-6-8-23(9-7-19)27(39)33-28-34-36-37-35-28/h6-16,21H,1-5,17-18H2,(H,32,40)(H2,33,34,35,36,37,39).
What are the key properties of 4-[[4-cyclohexyl-N-[(3,5-dichlorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[4-cyclohexyl-N-[(3,5-dichlorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 578.50 g/mol, XLogP of 6.72, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-cyclohexyl-N-[(3,5-dichlorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 23549971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).