[N'-[4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]carbamimidoyl]iminoazanium

C31H40F3N6O3+ — CID 142027683

About [N'-[4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]carbamimidoyl]iminoazanium

[N'-[4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]carbamimidoyl]iminoazanium (PubChem CID 142027683) has the molecular formula C31H40F3N6O3+ and a molecular weight of 601.69 g/mol. Its IUPAC name is [N'-[4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]carbamimidoyl]iminoazanium.

Molecular Properties

• Compound Name: [N'-[4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]carbamimidoyl]iminoazanium
• PubChem CID: 142027683
• Molecular Formula: C31H40F3N6O3+
• Molecular Weight: 601.69 g/mol
• Exact Mass: 601.31
• IUPAC Name: [N'-[4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]carbamimidoyl]iminoazanium
• SMILES: CC(C)(C)C1CCC(N(Cc2ccc(C(=O)/N=C(/N)N=[NH2+])cc2)C(=O)Nc2ccc(OCC3CC3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C31H39F3N6O3/c1-30(2,3)22-10-12-23(13-11-22)40(17-19-6-8-21(9-7-19)27(41)38-28(35)39-36)29(42)37-26-15-14-24(43-18-20-4-5-20)16-25(26)31(32,33)34/h6-9,14-16,20,22-23,36H,4-5,10-13,17-18H2,1-3H3,(H,37,42)(H2,35,38,41)/p+1
• InChIKey: IVGKTSJELAKGBP-UHFFFAOYSA-O
• XLogP: 5.80
• TPSA: 134.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.69
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [N'-[4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]carbamimidoyl]iminoazanium?

The IUPAC name of [N'-[4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]carbamimidoyl]iminoazanium (CID 142027683) is [N'-[4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]carbamimidoyl]iminoazanium.

What is the SMILES notation for [N'-[4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]carbamimidoyl]iminoazanium?

The canonical SMILES for [N'-[4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]carbamimidoyl]iminoazanium is CC(C)(C)C1CCC(N(Cc2ccc(C(=O)/N=C(/N)N=[NH2+])cc2)C(=O)Nc2ccc(OCC3CC3)cc2C(F)(F)F)CC1.

What is the InChIKey of [N'-[4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]carbamimidoyl]iminoazanium?

The InChIKey is IVGKTSJELAKGBP-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H39F3N6O3/c1-30(2,3)22-10-12-23(13-11-22)40(17-19-6-8-21(9-7-19)27(41)38-28(35)39-36)29(42)37-26-15-14-24(43-18-20-4-5-20)16-25(26)31(32,33)34/h6-9,14-16,20,22-23,36H,4-5,10-13,17-18H2,1-3H3,(H,37,42)(H2,35,38,41)/p+1.

What are the key properties of [N'-[4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]carbamimidoyl]iminoazanium?

[N'-[4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]carbamimidoyl]iminoazanium has a molecular weight of 601.69 g/mol, XLogP of 5.80, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [N'-[4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]carbamimidoyl]iminoazanium is sourced from PubChem (CID 142027683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).