1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-(2,2,2-trifluoroethoxy)urea

C30H27F6N5O2 — CID 140837120

About 1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-(2,2,2-trifluoroethoxy)urea

1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-(2,2,2-trifluoroethoxy)urea (PubChem CID 140837120) has the molecular formula C30H27F6N5O2 and a molecular weight of 603.57 g/mol. Its IUPAC name is 1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-(2,2,2-trifluoroethoxy)urea.

Molecular Properties

• Compound Name: 1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-(2,2,2-trifluoroethoxy)urea
• PubChem CID: 140837120
• Molecular Formula: C30H27F6N5O2
• Molecular Weight: 603.57 g/mol
• Exact Mass: 603.21
• IUPAC Name: 1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-(2,2,2-trifluoroethoxy)urea
• SMILES: Cc1cc(F)cc(-c2cnc3ccc(-c4cc(F)cc(F)c4NC(=O)NOCC(F)(F)F)cc3c2N2CCC(N)CC2)c1
• InChI: InChI=1S/C30H27F6N5O2/c1-16-8-18(10-19(31)9-16)24-14-38-26-3-2-17(11-23(26)28(24)41-6-4-21(37)5-7-41)22-12-20(32)13-25(33)27(22)39-29(42)40-43-15-30(34,35)36/h2-3,8-14,21H,4-7,15,37H2,1H3,(H2,39,40,42)
• InChIKey: PHGVDLAVWUVGMC-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 92.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.57
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-(2,2,2-trifluoroethoxy)urea?

The IUPAC name of 1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-(2,2,2-trifluoroethoxy)urea (CID 140837120) is 1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-(2,2,2-trifluoroethoxy)urea.

What is the SMILES notation for 1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-(2,2,2-trifluoroethoxy)urea?

The canonical SMILES for 1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-(2,2,2-trifluoroethoxy)urea is Cc1cc(F)cc(-c2cnc3ccc(-c4cc(F)cc(F)c4NC(=O)NOCC(F)(F)F)cc3c2N2CCC(N)CC2)c1.

What is the InChIKey of 1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-(2,2,2-trifluoroethoxy)urea?

The InChIKey is PHGVDLAVWUVGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F6N5O2/c1-16-8-18(10-19(31)9-16)24-14-38-26-3-2-17(11-23(26)28(24)41-6-4-21(37)5-7-41)22-12-20(32)13-25(33)27(22)39-29(42)40-43-15-30(34,35)36/h2-3,8-14,21H,4-7,15,37H2,1H3,(H2,39,40,42).

What are the key properties of 1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-(2,2,2-trifluoroethoxy)urea?

1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-(2,2,2-trifluoroethoxy)urea has a molecular weight of 603.57 g/mol, XLogP of 6.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-3-(2,2,2-trifluoroethoxy)urea is sourced from PubChem (CID 140837120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).