4,4-difluoro-N-[(1S)-3-[(3S)-3-[[4-(methylamino)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazin-1-yl]-1-phenylpropyl]cyclohexane-1-carboxamide

C35H52F2N6O — CID 170233690

About 4,4-difluoro-N-[(1S)-3-[(3S)-3-[[4-(methylamino)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazin-1-yl]-1-phenylpropyl]cyclohexane-1-carboxamide

4,4-difluoro-N-[(1S)-3-[(3S)-3-[[4-(methylamino)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazin-1-yl]-1-phenylpropyl]cyclohexane-1-carboxamide (PubChem CID 170233690) has the molecular formula C35H52F2N6O and a molecular weight of 610.84 g/mol. Its IUPAC name is 4,4-difluoro-N-[(1S)-3-[(3S)-3-[[4-(methylamino)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazin-1-yl]-1-phenylpropyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4,4-difluoro-N-[(1S)-3-[(3S)-3-[[4-(methylamino)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazin-1-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
• PubChem CID: 170233690
• Molecular Formula: C35H52F2N6O
• Molecular Weight: 610.84 g/mol
• Exact Mass: 610.42
• IUPAC Name: 4,4-difluoro-N-[(1S)-3-[(3S)-3-[[4-(methylamino)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazin-1-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
• SMILES: CNCCCCN(C[C@@H]1CN(CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)CCN1)[C@H]1CCCc2cccnc21
• InChI: InChI=1S/C35H52F2N6O/c1-38-19-5-6-22-43(32-13-7-11-28-12-8-20-40-33(28)32)26-30-25-42(24-21-39-30)23-16-31(27-9-3-2-4-10-27)41-34(44)29-14-17-35(36,37)18-15-29/h2-4,8-10,12,20,29-32,38-39H,5-7,11,13-19,21-26H2,1H3,(H,41,44)/t30-,31-,32-/m0/s1
• InChIKey: VDXPGSPXCNGHHX-CPCREDONSA-N
• XLogP: 5.11
• TPSA: 72.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.84
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[(1S)-3-[(3S)-3-[[4-(methylamino)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazin-1-yl]-1-phenylpropyl]cyclohexane-1-carboxamide?

The IUPAC name of 4,4-difluoro-N-[(1S)-3-[(3S)-3-[[4-(methylamino)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazin-1-yl]-1-phenylpropyl]cyclohexane-1-carboxamide (CID 170233690) is 4,4-difluoro-N-[(1S)-3-[(3S)-3-[[4-(methylamino)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazin-1-yl]-1-phenylpropyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4,4-difluoro-N-[(1S)-3-[(3S)-3-[[4-(methylamino)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazin-1-yl]-1-phenylpropyl]cyclohexane-1-carboxamide?

The canonical SMILES for 4,4-difluoro-N-[(1S)-3-[(3S)-3-[[4-(methylamino)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazin-1-yl]-1-phenylpropyl]cyclohexane-1-carboxamide is CNCCCCN(C[C@@H]1CN(CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)CCN1)[C@H]1CCCc2cccnc21.

What is the InChIKey of 4,4-difluoro-N-[(1S)-3-[(3S)-3-[[4-(methylamino)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazin-1-yl]-1-phenylpropyl]cyclohexane-1-carboxamide?

The InChIKey is VDXPGSPXCNGHHX-CPCREDONSA-N. The full InChI is InChI=1S/C35H52F2N6O/c1-38-19-5-6-22-43(32-13-7-11-28-12-8-20-40-33(28)32)26-30-25-42(24-21-39-30)23-16-31(27-9-3-2-4-10-27)41-34(44)29-14-17-35(36,37)18-15-29/h2-4,8-10,12,20,29-32,38-39H,5-7,11,13-19,21-26H2,1H3,(H,41,44)/t30-,31-,32-/m0/s1.

What are the key properties of 4,4-difluoro-N-[(1S)-3-[(3S)-3-[[4-(methylamino)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazin-1-yl]-1-phenylpropyl]cyclohexane-1-carboxamide?

4,4-difluoro-N-[(1S)-3-[(3S)-3-[[4-(methylamino)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazin-1-yl]-1-phenylpropyl]cyclohexane-1-carboxamide has a molecular weight of 610.84 g/mol, XLogP of 5.11, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-difluoro-N-[(1S)-3-[(3S)-3-[[4-(methylamino)butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]piperazin-1-yl]-1-phenylpropyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 170233690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).