5-(1-diazenylbutan-2-yl)-2-[2-[5-[[[4-[(4-ethylcyclohexa-1,4-dien-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]amino]-hydroxymethyl]-2-methylcyclohexyl]cyclopropyl]cyclohept-2-ene-1-carbonitrile

C39H59F3N4O — CID 123557868

IUPAC5-(1-diazenylbutan-2-yl)-2-[2-[5-[[[4-[(4-ethylcyclohexa-1,4-dien-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]amino]-hydroxymethyl]-2-methylcyclohexyl]cyclopropyl]cyclohept-2-ene-1-carbonitrile
SMILES[H]/N=N/CC(CC)C1CC=C(C2CC2C2CC(C(O)NC3CCC(CC4=CCC(CC)=CC4)C(C(F)(F)F)C3)CCC2C)C(C#N)CC1
InChIInChI=1S/C39H59F3N4O/c1-4-25-7-9-26(10-8-25)18-29-14-16-32(20-37(29)39(40,41)42)46-38(47)30-11-6-24(3)34(19-30)36-21-35(36)33-17-15-28(12-13-31(33)22-43)27(5-2)23-45-44/h7,10,17,24,27-32,34-38,44,46-47H,4-6,8-9,11-16,18-21,23H2,1-3H3/b45-44+
InChIKeyNAQAPJHAAGTXKZ-JQOKOOLQSA-N
MW656.92 g/mol
LogP10.30
Rot. Bonds12

About 5-(1-diazenylbutan-2-yl)-2-[2-[5-[[[4-[(4-ethylcyclohexa-1,4-dien-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]amino]-hydroxymethyl]-2-methylcyclohexyl]cyclopropyl]cyclohept-2-ene-1-carbonitrile

5-(1-diazenylbutan-2-yl)-2-[2-[5-[[[4-[(4-ethylcyclohexa-1,4-dien-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]amino]-hydroxymethyl]-2-methylcyclohexyl]cyclopropyl]cyclohept-2-ene-1-carbonitrile (PubChem CID 123557868) has the molecular formula C39H59F3N4O and a molecular weight of 656.92 g/mol. Its IUPAC name is 5-(1-diazenylbutan-2-yl)-2-[2-[5-[[[4-[(4-ethylcyclohexa-1,4-dien-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]amino]-hydroxymethyl]-2-methylcyclohexyl]cyclopropyl]cyclohept-2-ene-1-carbonitrile.

Molecular Properties

Compound Name5-(1-diazenylbutan-2-yl)-2-[2-[5-[[[4-[(4-ethylcyclohexa-1,4-dien-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]amino]-hydroxymethyl]-2-methylcyclohexyl]cyclopropyl]cyclohept-2-ene-1-carbonitrile
PubChem CID123557868
Molecular FormulaC39H59F3N4O
Molecular Weight656.92 g/mol
Exact Mass656.46
IUPAC Name5-(1-diazenylbutan-2-yl)-2-[2-[5-[[[4-[(4-ethylcyclohexa-1,4-dien-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]amino]-hydroxymethyl]-2-methylcyclohexyl]cyclopropyl]cyclohept-2-ene-1-carbonitrile
SMILES[H]/N=N/CC(CC)C1CC=C(C2CC2C2CC(C(O)NC3CCC(CC4=CCC(CC)=CC4)C(C(F)(F)F)C3)CCC2C)C(C#N)CC1
InChIInChI=1S/C39H59F3N4O/c1-4-25-7-9-26(10-8-25)18-29-14-16-32(20-37(29)39(40,41)42)46-38(47)30-11-6-24(3)34(19-30)36-21-35(36)33-17-15-28(12-13-31(33)22-43)27(5-2)23-45-44/h7,10,17,24,27-32,34-38,44,46-47H,4-6,8-9,11-16,18-21,23H2,1-3H3/b45-44+
InChIKeyNAQAPJHAAGTXKZ-JQOKOOLQSA-N
XLogP10.30
TPSA92.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.92
LogP ≤ 510.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-(1-diazenylbutan-2-yl)-2-[2-[5-[[[4-[(4-ethylcyclohexa-1,4-dien-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]amino]-hydroxymethyl]-2-methylcyclohexyl]cyclopropyl]cyclohept-2-ene-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1-diazenylbutan-2-yl)-2-[2-[5-[[[4-[(4-ethylcyclohexa-1,4-dien-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]amino]-hydroxymethyl]-2-methylcyclohexyl]cyclopropyl]cyclohept-2-ene-1-carbonitrile?
The IUPAC name of 5-(1-diazenylbutan-2-yl)-2-[2-[5-[[[4-[(4-ethylcyclohexa-1,4-dien-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]amino]-hydroxymethyl]-2-methylcyclohexyl]cyclopropyl]cyclohept-2-ene-1-carbonitrile (CID 123557868) is 5-(1-diazenylbutan-2-yl)-2-[2-[5-[[[4-[(4-ethylcyclohexa-1,4-dien-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]amino]-hydroxymethyl]-2-methylcyclohexyl]cyclopropyl]cyclohept-2-ene-1-carbonitrile.
What is the SMILES notation for 5-(1-diazenylbutan-2-yl)-2-[2-[5-[[[4-[(4-ethylcyclohexa-1,4-dien-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]amino]-hydroxymethyl]-2-methylcyclohexyl]cyclopropyl]cyclohept-2-ene-1-carbonitrile?
The canonical SMILES for 5-(1-diazenylbutan-2-yl)-2-[2-[5-[[[4-[(4-ethylcyclohexa-1,4-dien-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]amino]-hydroxymethyl]-2-methylcyclohexyl]cyclopropyl]cyclohept-2-ene-1-carbonitrile is [H]/N=N/CC(CC)C1CC=C(C2CC2C2CC(C(O)NC3CCC(CC4=CCC(CC)=CC4)C(C(F)(F)F)C3)CCC2C)C(C#N)CC1.
What is the InChIKey of 5-(1-diazenylbutan-2-yl)-2-[2-[5-[[[4-[(4-ethylcyclohexa-1,4-dien-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]amino]-hydroxymethyl]-2-methylcyclohexyl]cyclopropyl]cyclohept-2-ene-1-carbonitrile?
The InChIKey is NAQAPJHAAGTXKZ-JQOKOOLQSA-N. The full InChI is InChI=1S/C39H59F3N4O/c1-4-25-7-9-26(10-8-25)18-29-14-16-32(20-37(29)39(40,41)42)46-38(47)30-11-6-24(3)34(19-30)36-21-35(36)33-17-15-28(12-13-31(33)22-43)27(5-2)23-45-44/h7,10,17,24,27-32,34-38,44,46-47H,4-6,8-9,11-16,18-21,23H2,1-3H3/b45-44+.
What are the key properties of 5-(1-diazenylbutan-2-yl)-2-[2-[5-[[[4-[(4-ethylcyclohexa-1,4-dien-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]amino]-hydroxymethyl]-2-methylcyclohexyl]cyclopropyl]cyclohept-2-ene-1-carbonitrile?
5-(1-diazenylbutan-2-yl)-2-[2-[5-[[[4-[(4-ethylcyclohexa-1,4-dien-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]amino]-hydroxymethyl]-2-methylcyclohexyl]cyclopropyl]cyclohept-2-ene-1-carbonitrile has a molecular weight of 656.92 g/mol, XLogP of 10.30, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-diazenylbutan-2-yl)-2-[2-[5-[[[4-[(4-ethylcyclohexa-1,4-dien-1-yl)methyl]-3-(trifluoromethyl)cyclohexyl]amino]-hydroxymethyl]-2-methylcyclohexyl]cyclopropyl]cyclohept-2-ene-1-carbonitrile is sourced from PubChem (CID 123557868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).