[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-cyclohexyloxy-6-(trifluoromethyl)-2-pyridinyl]prop-2-enyl] N-cyclopentyl-N-methylcarbamate;ethene

C25H38F3N5O3 — CID 145423869

About [(Z)-3-amino-2-[amino(methyl)amino]-3-[5-cyclohexyloxy-6-(trifluoromethyl)-2-pyridinyl]prop-2-enyl] N-cyclopentyl-N-methylcarbamate;ethene

[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-cyclohexyloxy-6-(trifluoromethyl)-2-pyridinyl]prop-2-enyl] N-cyclopentyl-N-methylcarbamate;ethene (PubChem CID 145423869) has the molecular formula C25H38F3N5O3 and a molecular weight of 513.61 g/mol. Its IUPAC name is [(Z)-3-amino-2-[amino(methyl)amino]-3-[5-cyclohexyloxy-6-(trifluoromethyl)-2-pyridinyl]prop-2-enyl] N-cyclopentyl-N-methylcarbamate;ethene.

Molecular Properties

• Compound Name: [(Z)-3-amino-2-[amino(methyl)amino]-3-[5-cyclohexyloxy-6-(trifluoromethyl)-2-pyridinyl]prop-2-enyl] N-cyclopentyl-N-methylcarbamate;ethene
• PubChem CID: 145423869
• Molecular Formula: C25H38F3N5O3
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.29
• IUPAC Name: [(Z)-3-amino-2-[amino(methyl)amino]-3-[5-cyclohexyloxy-6-(trifluoromethyl)-2-pyridinyl]prop-2-enyl] N-cyclopentyl-N-methylcarbamate;ethene
• SMILES: C=C.CN(N)/C(COC(=O)N(C)C1CCCC1)=C(\N)c1ccc(OC2CCCCC2)c(C(F)(F)F)n1
• InChI: InChI=1S/C23H34F3N5O3.C2H4/c1-30(15-8-6-7-9-15)22(32)33-14-18(31(2)28)20(27)17-12-13-19(21(29-17)23(24,25)26)34-16-10-4-3-5-11-16;1-2/h12-13,15-16H,3-11,14,27-28H2,1-2H3;1-2H2/b20-18-
• InChIKey: DWNGGAIJLYNSME-GQQUDWLYSA-N
• XLogP: 5.06
• TPSA: 106.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-amino-2-[amino(methyl)amino]-3-[5-cyclohexyloxy-6-(trifluoromethyl)-2-pyridinyl]prop-2-enyl] N-cyclopentyl-N-methylcarbamate;ethene?

The IUPAC name of [(Z)-3-amino-2-[amino(methyl)amino]-3-[5-cyclohexyloxy-6-(trifluoromethyl)-2-pyridinyl]prop-2-enyl] N-cyclopentyl-N-methylcarbamate;ethene (CID 145423869) is [(Z)-3-amino-2-[amino(methyl)amino]-3-[5-cyclohexyloxy-6-(trifluoromethyl)-2-pyridinyl]prop-2-enyl] N-cyclopentyl-N-methylcarbamate;ethene.

What is the SMILES notation for [(Z)-3-amino-2-[amino(methyl)amino]-3-[5-cyclohexyloxy-6-(trifluoromethyl)-2-pyridinyl]prop-2-enyl] N-cyclopentyl-N-methylcarbamate;ethene?

The canonical SMILES for [(Z)-3-amino-2-[amino(methyl)amino]-3-[5-cyclohexyloxy-6-(trifluoromethyl)-2-pyridinyl]prop-2-enyl] N-cyclopentyl-N-methylcarbamate;ethene is C=C.CN(N)/C(COC(=O)N(C)C1CCCC1)=C(\N)c1ccc(OC2CCCCC2)c(C(F)(F)F)n1.

What is the InChIKey of [(Z)-3-amino-2-[amino(methyl)amino]-3-[5-cyclohexyloxy-6-(trifluoromethyl)-2-pyridinyl]prop-2-enyl] N-cyclopentyl-N-methylcarbamate;ethene?

The InChIKey is DWNGGAIJLYNSME-GQQUDWLYSA-N. The full InChI is InChI=1S/C23H34F3N5O3.C2H4/c1-30(15-8-6-7-9-15)22(32)33-14-18(31(2)28)20(27)17-12-13-19(21(29-17)23(24,25)26)34-16-10-4-3-5-11-16;1-2/h12-13,15-16H,3-11,14,27-28H2,1-2H3;1-2H2/b20-18-;.

What are the key properties of [(Z)-3-amino-2-[amino(methyl)amino]-3-[5-cyclohexyloxy-6-(trifluoromethyl)-2-pyridinyl]prop-2-enyl] N-cyclopentyl-N-methylcarbamate;ethene?

[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-cyclohexyloxy-6-(trifluoromethyl)-2-pyridinyl]prop-2-enyl] N-cyclopentyl-N-methylcarbamate;ethene has a molecular weight of 513.61 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-3-amino-2-[amino(methyl)amino]-3-[5-cyclohexyloxy-6-(trifluoromethyl)-2-pyridinyl]prop-2-enyl] N-cyclopentyl-N-methylcarbamate;ethene is sourced from PubChem (CID 145423869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).