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

C31H30F6N8O2 — CID 59123003

IUPAC4-[(4-cyclohexyl-N-[N'-(2,2,2-trifluoroethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(CN(/C(=N/CC(F)(F)F)Nc2ccc(OC(F)(F)F)cc2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C31H30F6N8O2/c32-30(33,34)19-38-29(39-24-12-16-26(17-13-24)47-31(35,36)37)45(25-14-10-22(11-15-25)21-4-2-1-3-5-21)18-20-6-8-23(9-7-20)27(46)40-28-41-43-44-42-28/h6-17,21H,1-5,18-19H2,(H,38,39)(H2,40,41,42,43,44,46)
InChIKeyKULLOXAKXFPDFA-UHFFFAOYSA-N
MW660.62 g/mol
LogP7.44
Rot. Bonds9

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

4-[(4-cyclohexyl-N-[N'-(2,2,2-trifluoroethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 59123003) has the molecular formula C31H30F6N8O2 and a molecular weight of 660.62 g/mol. Its IUPAC name is 4-[(4-cyclohexyl-N-[N'-(2,2,2-trifluoroethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[(4-cyclohexyl-N-[N'-(2,2,2-trifluoroethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID59123003
Molecular FormulaC31H30F6N8O2
Molecular Weight660.62 g/mol
Exact Mass660.24
IUPAC Name4-[(4-cyclohexyl-N-[N'-(2,2,2-trifluoroethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(CN(/C(=N/CC(F)(F)F)Nc2ccc(OC(F)(F)F)cc2)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C31H30F6N8O2/c32-30(33,34)19-38-29(39-24-12-16-26(17-13-24)47-31(35,36)37)45(25-14-10-22(11-15-25)21-4-2-1-3-5-21)18-20-6-8-23(9-7-20)27(46)40-28-41-43-44-42-28/h6-17,21H,1-5,18-19H2,(H,38,39)(H2,40,41,42,43,44,46)
InChIKeyKULLOXAKXFPDFA-UHFFFAOYSA-N
XLogP7.44
TPSA120.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.62
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclohexyl-N-[N'-(2,2,2-trifluoroethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[(4-cyclohexyl-N-[N'-(2,2,2-trifluoroethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 59123003) is 4-[(4-cyclohexyl-N-[N'-(2,2,2-trifluoroethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[(4-cyclohexyl-N-[N'-(2,2,2-trifluoroethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[(4-cyclohexyl-N-[N'-(2,2,2-trifluoroethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide is O=C(Nc1nn[nH]n1)c1ccc(CN(/C(=N/CC(F)(F)F)Nc2ccc(OC(F)(F)F)cc2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 4-[(4-cyclohexyl-N-[N'-(2,2,2-trifluoroethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is KULLOXAKXFPDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F6N8O2/c32-30(33,34)19-38-29(39-24-12-16-26(17-13-24)47-31(35,36)37)45(25-14-10-22(11-15-25)21-4-2-1-3-5-21)18-20-6-8-23(9-7-20)27(46)40-28-41-43-44-42-28/h6-17,21H,1-5,18-19H2,(H,38,39)(H2,40,41,42,43,44,46).
What are the key properties of 4-[(4-cyclohexyl-N-[N'-(2,2,2-trifluoroethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[(4-cyclohexyl-N-[N'-(2,2,2-trifluoroethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 660.62 g/mol, XLogP of 7.44, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclohexyl-N-[N'-(2,2,2-trifluoroethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 59123003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).