1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-7-fluoro-2-oxo-N-pyrimidin-4-yl-3,4-dihydroquinoline-6-sulfonamide

C28H29F4N5O3S — CID 139433480

About 1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-7-fluoro-2-oxo-N-pyrimidin-4-yl-3,4-dihydroquinoline-6-sulfonamide

1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-7-fluoro-2-oxo-N-pyrimidin-4-yl-3,4-dihydroquinoline-6-sulfonamide (PubChem CID 139433480) has the molecular formula C28H29F4N5O3S and a molecular weight of 591.63 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-7-fluoro-2-oxo-N-pyrimidin-4-yl-3,4-dihydroquinoline-6-sulfonamide.

Molecular Properties

• Compound Name: 1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-7-fluoro-2-oxo-N-pyrimidin-4-yl-3,4-dihydroquinoline-6-sulfonamide
• PubChem CID: 139433480
• Molecular Formula: C28H29F4N5O3S
• Molecular Weight: 591.63 g/mol
• Exact Mass: 591.19
• IUPAC Name: 1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-7-fluoro-2-oxo-N-pyrimidin-4-yl-3,4-dihydroquinoline-6-sulfonamide
• SMILES: CN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1N1C(=O)CCc2cc(S(=O)(=O)Nc3ccncn3)c(F)cc21
• InChI: InChI=1S/C28H29F4N5O3S/c1-36(2)24-13-18(17-4-3-5-20(12-17)28(30,31)32)6-8-22(24)37-23-15-21(29)25(14-19(23)7-9-27(37)38)41(39,40)35-26-10-11-33-16-34-26/h3-5,10-12,14-16,18,22,24H,6-9,13H2,1-2H3,(H,33,34,35)/t18-,22-,24-/m0/s1
• InChIKey: JXCCMRIQEWZXQL-OEOAZWSVSA-N
• XLogP: 4.98
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.63
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-7-fluoro-2-oxo-N-pyrimidin-4-yl-3,4-dihydroquinoline-6-sulfonamide?

The IUPAC name of 1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-7-fluoro-2-oxo-N-pyrimidin-4-yl-3,4-dihydroquinoline-6-sulfonamide (CID 139433480) is 1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-7-fluoro-2-oxo-N-pyrimidin-4-yl-3,4-dihydroquinoline-6-sulfonamide.

What is the SMILES notation for 1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-7-fluoro-2-oxo-N-pyrimidin-4-yl-3,4-dihydroquinoline-6-sulfonamide?

The canonical SMILES for 1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-7-fluoro-2-oxo-N-pyrimidin-4-yl-3,4-dihydroquinoline-6-sulfonamide is CN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1N1C(=O)CCc2cc(S(=O)(=O)Nc3ccncn3)c(F)cc21.

What is the InChIKey of 1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-7-fluoro-2-oxo-N-pyrimidin-4-yl-3,4-dihydroquinoline-6-sulfonamide?

The InChIKey is JXCCMRIQEWZXQL-OEOAZWSVSA-N. The full InChI is InChI=1S/C28H29F4N5O3S/c1-36(2)24-13-18(17-4-3-5-20(12-17)28(30,31)32)6-8-22(24)37-23-15-21(29)25(14-19(23)7-9-27(37)38)41(39,40)35-26-10-11-33-16-34-26/h3-5,10-12,14-16,18,22,24H,6-9,13H2,1-2H3,(H,33,34,35)/t18-,22-,24-/m0/s1.

What are the key properties of 1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-7-fluoro-2-oxo-N-pyrimidin-4-yl-3,4-dihydroquinoline-6-sulfonamide?

1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-7-fluoro-2-oxo-N-pyrimidin-4-yl-3,4-dihydroquinoline-6-sulfonamide has a molecular weight of 591.63 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-7-fluoro-2-oxo-N-pyrimidin-4-yl-3,4-dihydroquinoline-6-sulfonamide is sourced from PubChem (CID 139433480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).