N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide

C28H30ClF3N4O3 — CID 163267134

About N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide

N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 163267134) has the molecular formula C28H30ClF3N4O3 and a molecular weight of 563.02 g/mol. Its IUPAC name is N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide
• PubChem CID: 163267134
• Molecular Formula: C28H30ClF3N4O3
• Molecular Weight: 563.02 g/mol
• Exact Mass: 562.20
• IUPAC Name: N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide
• SMILES: O=C1C=CC(=O)N1CC1(C(=O)NC2CCC(Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)CC2)CCCCC1
• InChI: InChI=1S/C28H30ClF3N4O3/c29-17-4-9-21-20(14-17)22(15-23(35-21)28(30,31)32)33-18-5-7-19(8-6-18)34-26(39)27(12-2-1-3-13-27)16-36-24(37)10-11-25(36)38/h4,9-11,14-15,18-19H,1-3,5-8,12-13,16H2,(H,33,35)(H,34,39)
• InChIKey: YUJRAIGZKUFVOD-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.02
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide?

The IUPAC name of N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide (CID 163267134) is N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide.

What is the SMILES notation for N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide?

The canonical SMILES for N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide is O=C1C=CC(=O)N1CC1(C(=O)NC2CCC(Nc3cc(C(F)(F)F)nc4ccc(Cl)cc34)CC2)CCCCC1.

What is the InChIKey of N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide?

The InChIKey is YUJRAIGZKUFVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF3N4O3/c29-17-4-9-21-20(14-17)22(15-23(35-21)28(30,31)32)33-18-5-7-19(8-6-18)34-26(39)27(12-2-1-3-13-27)16-36-24(37)10-11-25(36)38/h4,9-11,14-15,18-19H,1-3,5-8,12-13,16H2,(H,33,35)(H,34,39).

What are the key properties of N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide?

N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 563.02 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]-1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 163267134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).