4-[[N-[N-cyano-N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

C30H26F3N9O2 — CID 59123065

IUPAC4-[[N-[N-cyano-N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESN#CN/C(=N\c1ccc(OC(F)(F)F)cc1)N(Cc1ccc(C(=O)Nc2nn[nH]n2)cc1)c1ccc(C2=CCCCC2)cc1
InChIInChI=1S/C30H26F3N9O2/c31-30(32,33)44-26-16-12-24(13-17-26)36-29(35-19-34)42(25-14-10-22(11-15-25)21-4-2-1-3-5-21)18-20-6-8-23(9-7-20)27(43)37-28-38-40-41-39-28/h4,6-17H,1-3,5,18H2,(H,35,36)(H2,37,38,39,40,41,43)
InChIKeyHKUIKNUYFBRDNI-UHFFFAOYSA-N
MW601.59 g/mol
LogP6.07
Rot. Bonds8

About 4-[[N-[N-cyano-N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[N-[N-cyano-N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 59123065) has the molecular formula C30H26F3N9O2 and a molecular weight of 601.59 g/mol. Its IUPAC name is 4-[[N-[N-cyano-N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[N-[N-cyano-N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID59123065
Molecular FormulaC30H26F3N9O2
Molecular Weight601.59 g/mol
Exact Mass601.22
IUPAC Name4-[[N-[N-cyano-N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESN#CN/C(=N\c1ccc(OC(F)(F)F)cc1)N(Cc1ccc(C(=O)Nc2nn[nH]n2)cc1)c1ccc(C2=CCCCC2)cc1
InChIInChI=1S/C30H26F3N9O2/c31-30(32,33)44-26-16-12-24(13-17-26)36-29(35-19-34)42(25-14-10-22(11-15-25)21-4-2-1-3-5-21)18-20-6-8-23(9-7-20)27(43)37-28-38-40-41-39-28/h4,6-17H,1-3,5,18H2,(H,35,36)(H2,37,38,39,40,41,43)
InChIKeyHKUIKNUYFBRDNI-UHFFFAOYSA-N
XLogP6.07
TPSA144.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.59
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(6-((2H-tetrazol-5-yl)carbamoyl)-1,2,3,4-tetrahydronaphthalen-1-yl)-1-((1r,4r)-4-tert-butylcyclohexyl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 11950794
4-[8-tert-Butyl-2,4-dioxo-3-(4-trifluoromethoxy-phenyl)-1,3-diaza-spiro[4.5]dec-1-ylmethyl]-N-(1H-tetrazol-5-yl)-benzamide
CID 9873139
4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 10054055
4-[8-tert-Butyl-2-oxo-3-(4-trifluoromethoxy-phenyl)-1,3-diaza-spiro[4.5]dec-1-ylmethyl]-N-(1H-tetrazol-5-yl)-benzamide
CID 10370821
4-[[3-methyl-6-propoxy-2-[4-(trifluoromethoxy)phenyl]iminobenzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 11250000
4-[[4-ethyl-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 11365464
4-[[3-methyl-6-(trifluoromethoxy)-2-[4-(trifluoromethoxy)phenyl]iminobenzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 11410772
4-[[3,4-dimethyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 11490222
1-(5-((2H-tetrazol-5-yl)carbamoyl)-2,3-dihydro-1H-inden-1-yl)-1-(cis-4-tert-butylcyclohexyl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 11952035
4-[1-(4-tert-Butyl-cyclohexyl)-3-(4-trifluoromethoxy-phenyl)-ureidomethyl]-N-(1H-tetrazol-5-yl)-benzamide
CID 23550062
4-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 57391519
1-(5-((2H-tetrazol-5-yl)carbamoyl)-2,3-dihydro-1H-inden-1-yl)-1-(4-cyclohexylphenyl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 11951857

Frequently Asked Questions

What is the IUPAC name of 4-[[N-[N-cyano-N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[N-[N-cyano-N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 59123065) is 4-[[N-[N-cyano-N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[N-[N-cyano-N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[N-[N-cyano-N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is N#CN/C(=N\c1ccc(OC(F)(F)F)cc1)N(Cc1ccc(C(=O)Nc2nn[nH]n2)cc1)c1ccc(C2=CCCCC2)cc1.
What is the InChIKey of 4-[[N-[N-cyano-N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is HKUIKNUYFBRDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N9O2/c31-30(32,33)44-26-16-12-24(13-17-26)36-29(35-19-34)42(25-14-10-22(11-15-25)21-4-2-1-3-5-21)18-20-6-8-23(9-7-20)27(43)37-28-38-40-41-39-28/h4,6-17H,1-3,5,18H2,(H,35,36)(H2,37,38,39,40,41,43).
What are the key properties of 4-[[N-[N-cyano-N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[N-[N-cyano-N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 601.59 g/mol, XLogP of 6.07, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-[N-cyano-N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 59123065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).