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

C31H30F3N9O2 — CID 59123068

IUPAC4-[(N-[N'-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-cyclohexylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESN#CC/N=C(\Nc1ccc(OC(F)(F)F)cc1)N(Cc1ccc(C(=O)Nc2nn[nH]n2)cc1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C31H30F3N9O2/c32-31(33,34)45-27-16-12-25(13-17-27)37-30(36-19-18-35)43(26-14-10-23(11-15-26)22-4-2-1-3-5-22)20-21-6-8-24(9-7-21)28(44)38-29-39-41-42-40-29/h6-17,22H,1-5,19-20H2,(H,36,37)(H2,38,39,40,41,42,44)
InChIKeyBYYQPXVSTNAODY-UHFFFAOYSA-N
MW617.64 g/mol
LogP6.40
Rot. Bonds9

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

4-[(N-[N'-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-cyclohexylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 59123068) has the molecular formula C31H30F3N9O2 and a molecular weight of 617.64 g/mol. Its IUPAC name is 4-[(N-[N'-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-cyclohexylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[(N-[N'-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-cyclohexylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID59123068
Molecular FormulaC31H30F3N9O2
Molecular Weight617.64 g/mol
Exact Mass617.25
IUPAC Name4-[(N-[N'-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-cyclohexylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESN#CC/N=C(\Nc1ccc(OC(F)(F)F)cc1)N(Cc1ccc(C(=O)Nc2nn[nH]n2)cc1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C31H30F3N9O2/c32-31(33,34)45-27-16-12-25(13-17-27)37-30(36-19-18-35)43(26-14-10-23(11-15-26)22-4-2-1-3-5-22)20-21-6-8-24(9-7-21)28(44)38-29-39-41-42-40-29/h6-17,22H,1-5,19-20H2,(H,36,37)(H2,38,39,40,41,42,44)
InChIKeyBYYQPXVSTNAODY-UHFFFAOYSA-N
XLogP6.40
TPSA144.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.64
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', '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-[[4-ethyl-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 11365464
4-[[3,4-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
1-(5-((2H-tetrazol-5-yl)carbamoyl)-2,3-dihydro-1H-inden-1-yl)-1,3-bis(4-(trifluoromethoxy)phenyl)urea
CID 44431012
4-[[4-butyl-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 57401986

Frequently Asked Questions

What is the IUPAC name of 4-[(N-[N'-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-cyclohexylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[(N-[N'-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-cyclohexylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 59123068) is 4-[(N-[N'-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-cyclohexylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[(N-[N'-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-cyclohexylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[(N-[N'-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-cyclohexylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide is N#CC/N=C(\Nc1ccc(OC(F)(F)F)cc1)N(Cc1ccc(C(=O)Nc2nn[nH]n2)cc1)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 4-[(N-[N'-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-cyclohexylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is BYYQPXVSTNAODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N9O2/c32-31(33,34)45-27-16-12-25(13-17-27)37-30(36-19-18-35)43(26-14-10-23(11-15-26)22-4-2-1-3-5-22)20-21-6-8-24(9-7-21)28(44)38-29-39-41-42-40-29/h6-17,22H,1-5,19-20H2,(H,36,37)(H2,38,39,40,41,42,44).
What are the key properties of 4-[(N-[N'-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-cyclohexylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[(N-[N'-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-cyclohexylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 617.64 g/mol, XLogP of 6.40, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N-[N'-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-cyclohexylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 59123068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).