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

C30H29Cl2F3N8O — CID 59123058

IUPAC4-[(4-cyclohexyl-N-[N-(3,5-dichlorophenyl)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(CN(/C(=N/CC(F)(F)F)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C30H29Cl2F3N8O/c31-23-14-24(32)16-25(15-23)37-29(36-18-30(33,34)35)43(26-12-10-21(11-13-26)20-4-2-1-3-5-20)17-19-6-8-22(9-7-19)27(44)38-28-39-41-42-40-28/h6-16,20H,1-5,17-18H2,(H,36,37)(H2,38,39,40,41,42,44)
InChIKeyDTMSLRKTGNFYLN-UHFFFAOYSA-N
MW645.52 g/mol
LogP7.84
Rot. Bonds8

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

4-[(4-cyclohexyl-N-[N-(3,5-dichlorophenyl)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 59123058) has the molecular formula C30H29Cl2F3N8O and a molecular weight of 645.52 g/mol. Its IUPAC name is 4-[(4-cyclohexyl-N-[N-(3,5-dichlorophenyl)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[(4-cyclohexyl-N-[N-(3,5-dichlorophenyl)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID59123058
Molecular FormulaC30H29Cl2F3N8O
Molecular Weight645.52 g/mol
Exact Mass644.18
IUPAC Name4-[(4-cyclohexyl-N-[N-(3,5-dichlorophenyl)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(CN(/C(=N/CC(F)(F)F)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C30H29Cl2F3N8O/c31-23-14-24(32)16-25(15-23)37-29(36-18-30(33,34)35)43(26-12-10-21(11-13-26)20-4-2-1-3-5-20)17-19-6-8-22(9-7-19)27(44)38-28-39-41-42-40-28/h6-16,20H,1-5,17-18H2,(H,36,37)(H2,38,39,40,41,42,44)
InChIKeyDTMSLRKTGNFYLN-UHFFFAOYSA-N
XLogP7.84
TPSA111.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.52
LogP ≤ 57.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[(N-[N-[3,5-bis(trifluoromethyl)phenyl]-N'-(cyanomethyl)carbamimidoyl]-4-cyclohexylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 59123124
4-[[4-cyclohexyl-N-[(3,5-dichlorophenyl)methylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549971
3-chloro-N-(4-cyclohexylphenyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]benzamide
CID 59117033
4-[[N-[N'-(aminomethyl)-N-(3,5-dichlorophenyl)carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 67489112
4-[[4-cyclohexyl-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23550001
4-[[N-[[3,5-bis(methylsulfonyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 22501846
4-[[4-cyclohexyl-N-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23550013
4-[(4-cyclohexyl-N-[2-(2,4-difluorophenyl)acetyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 22502038
4-[[4-cyclohexyl-N-[[3-(hydroxymethyl)-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549980
4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549801
1-N-(4-cyclohexylphenyl)-4-N-(2H-tetrazol-5-yl)benzene-1,4-dicarboxamide
CID 22501855
4-[[4-cyclohexyl-N-[1-[4-(trifluoromethoxy)phenyl]propylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549934

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclohexyl-N-[N-(3,5-dichlorophenyl)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[(4-cyclohexyl-N-[N-(3,5-dichlorophenyl)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 59123058) is 4-[(4-cyclohexyl-N-[N-(3,5-dichlorophenyl)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[(4-cyclohexyl-N-[N-(3,5-dichlorophenyl)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[(4-cyclohexyl-N-[N-(3,5-dichlorophenyl)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide is O=C(Nc1nn[nH]n1)c1ccc(CN(/C(=N/CC(F)(F)F)Nc2cc(Cl)cc(Cl)c2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 4-[(4-cyclohexyl-N-[N-(3,5-dichlorophenyl)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is DTMSLRKTGNFYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2F3N8O/c31-23-14-24(32)16-25(15-23)37-29(36-18-30(33,34)35)43(26-12-10-21(11-13-26)20-4-2-1-3-5-20)17-19-6-8-22(9-7-19)27(44)38-28-39-41-42-40-28/h6-16,20H,1-5,17-18H2,(H,36,37)(H2,38,39,40,41,42,44).
What are the key properties of 4-[(4-cyclohexyl-N-[N-(3,5-dichlorophenyl)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[(4-cyclohexyl-N-[N-(3,5-dichlorophenyl)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 645.52 g/mol, XLogP of 7.84, 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-[N-(3,5-dichlorophenyl)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 59123058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).