propan-2-yl 5-[[(Z)-C-aminocarbonohydrazonoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate

C26H28F9N5O2 — CID 154548907

About propan-2-yl 5-[[(Z)-C-aminocarbonohydrazonoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate

propan-2-yl 5-[[(Z)-C-aminocarbonohydrazonoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate (PubChem CID 154548907) has the molecular formula C26H28F9N5O2 and a molecular weight of 613.53 g/mol. Its IUPAC name is propan-2-yl 5-[[(Z)-C-aminocarbonohydrazonoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-[[(Z)-C-aminocarbonohydrazonoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
• PubChem CID: 154548907
• Molecular Formula: C26H28F9N5O2
• Molecular Weight: 613.53 g/mol
• Exact Mass: 613.21
• IUPAC Name: propan-2-yl 5-[[(Z)-C-aminocarbonohydrazonoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
• SMILES: Cc1c(C(F)(F)F)ccc2c1N(C(=O)OC(C)C)CCCC2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N\N
• InChI: InChI=1S/C26H28F9N5O2/c1-13(2)42-23(41)39-8-4-5-20(18-6-7-19(26(33,34)35)14(3)21(18)39)40(22(36)38-37)12-15-9-16(24(27,28)29)11-17(10-15)25(30,31)32/h6-7,9-11,13,20H,4-5,8,12,37H2,1-3H3,(H2,36,38)
• InChIKey: XEBYZUWQEGMJQT-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 97.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.53
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[[(Z)-C-aminocarbonohydrazonoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?

The IUPAC name of propan-2-yl 5-[[(Z)-C-aminocarbonohydrazonoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate (CID 154548907) is propan-2-yl 5-[[(Z)-C-aminocarbonohydrazonoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate.

What is the SMILES notation for propan-2-yl 5-[[(Z)-C-aminocarbonohydrazonoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?

The canonical SMILES for propan-2-yl 5-[[(Z)-C-aminocarbonohydrazonoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate is Cc1c(C(F)(F)F)ccc2c1N(C(=O)OC(C)C)CCCC2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N\N.

What is the InChIKey of propan-2-yl 5-[[(Z)-C-aminocarbonohydrazonoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?

The InChIKey is XEBYZUWQEGMJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F9N5O2/c1-13(2)42-23(41)39-8-4-5-20(18-6-7-19(26(33,34)35)14(3)21(18)39)40(22(36)38-37)12-15-9-16(24(27,28)29)11-17(10-15)25(30,31)32/h6-7,9-11,13,20H,4-5,8,12,37H2,1-3H3,(H2,36,38).

What are the key properties of propan-2-yl 5-[[(Z)-C-aminocarbonohydrazonoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?

propan-2-yl 5-[[(Z)-C-aminocarbonohydrazonoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate has a molecular weight of 613.53 g/mol, XLogP of 6.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-[[(Z)-C-aminocarbonohydrazonoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-9-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate is sourced from PubChem (CID 154548907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).