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

C30H28F3N9O2 — CID 59123042

IUPAC4-[(N-[N-cyano-N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-cyclohexylanilino)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(C2CCCCC2)cc1
InChIInChI=1S/C30H28F3N9O2/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/h6-17,21H,1-5,18H2,(H,35,36)(H2,37,38,39,40,41,43)
InChIKeyKGVXMASCOXPASH-UHFFFAOYSA-N
MW603.61 g/mol
LogP6.16
Rot. Bonds8

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

4-[(N-[N-cyano-N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-cyclohexylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 59123042) has the molecular formula C30H28F3N9O2 and a molecular weight of 603.61 g/mol. Its IUPAC name is 4-[(N-[N-cyano-N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-cyclohexylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[(N-[N-cyano-N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-cyclohexylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID59123042
Molecular FormulaC30H28F3N9O2
Molecular Weight603.61 g/mol
Exact Mass603.23
IUPAC Name4-[(N-[N-cyano-N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-cyclohexylanilino)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(C2CCCCC2)cc1
InChIInChI=1S/C30H28F3N9O2/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/h6-17,21H,1-5,18H2,(H,35,36)(H2,37,38,39,40,41,43)
InChIKeyKGVXMASCOXPASH-UHFFFAOYSA-N
XLogP6.16
TPSA144.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.61
LogP ≤ 56.16
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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Frequently Asked Questions

What is the IUPAC name of 4-[(N-[N-cyano-N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-cyclohexylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[(N-[N-cyano-N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-cyclohexylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 59123042) is 4-[(N-[N-cyano-N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-cyclohexylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[(N-[N-cyano-N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-cyclohexylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[(N-[N-cyano-N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-cyclohexylanilino)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(C2CCCCC2)cc1.
What is the InChIKey of 4-[(N-[N-cyano-N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-cyclohexylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is KGVXMASCOXPASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N9O2/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/h6-17,21H,1-5,18H2,(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-cyclohexylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[(N-[N-cyano-N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-cyclohexylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 603.61 g/mol, XLogP of 6.16, 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-cyclohexylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 59123042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).