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

C28H31F4N5O2S — CID 139433522

IUPAC1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-7-fluoro-N-pyrimidin-4-yl-3,4-dihydro-2H-quinoline-6-sulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1N1CCCc2cc(S(=O)(=O)Nc3ccncn3)c(F)cc21
InChIInChI=1S/C28H31F4N5O2S/c1-36(2)25-14-19(18-5-3-7-21(13-18)28(30,31)32)8-9-23(25)37-12-4-6-20-15-26(22(29)16-24(20)37)40(38,39)35-27-10-11-33-17-34-27/h3,5,7,10-11,13,15-17,19,23,25H,4,6,8-9,12,14H2,1-2H3,(H,33,34,35)/t19-,23-,25-/m0/s1
InChIKeyAYCOGTKDRMTPNH-QXWFJRNPSA-N
MW577.65 g/mol
LogP5.45
Rot. Bonds6

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

1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-7-fluoro-N-pyrimidin-4-yl-3,4-dihydro-2H-quinoline-6-sulfonamide (PubChem CID 139433522) has the molecular formula C28H31F4N5O2S and a molecular weight of 577.65 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-7-fluoro-N-pyrimidin-4-yl-3,4-dihydro-2H-quinoline-6-sulfonamide.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-7-fluoro-N-pyrimidin-4-yl-3,4-dihydro-2H-quinoline-6-sulfonamide
PubChem CID139433522
Molecular FormulaC28H31F4N5O2S
Molecular Weight577.65 g/mol
Exact Mass577.21
IUPAC Name1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-7-fluoro-N-pyrimidin-4-yl-3,4-dihydro-2H-quinoline-6-sulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1N1CCCc2cc(S(=O)(=O)Nc3ccncn3)c(F)cc21
InChIInChI=1S/C28H31F4N5O2S/c1-36(2)25-14-19(18-5-3-7-21(13-18)28(30,31)32)8-9-23(25)37-12-4-6-20-15-26(22(29)16-24(20)37)40(38,39)35-27-10-11-33-17-34-27/h3,5,7,10-11,13,15-17,19,23,25H,4,6,8-9,12,14H2,1-2H3,(H,33,34,35)/t19-,23-,25-/m0/s1
InChIKeyAYCOGTKDRMTPNH-QXWFJRNPSA-N
XLogP5.45
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.65
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-7-fluoro-N-pyrimidin-4-yl-3,4-dihydro-2H-quinoline-6-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-7-fluoro-N-pyrimidin-4-yl-3,4-dihydro-2H-quinoline-6-sulfonamide?
The IUPAC name of 1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-7-fluoro-N-pyrimidin-4-yl-3,4-dihydro-2H-quinoline-6-sulfonamide (CID 139433522) is 1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-7-fluoro-N-pyrimidin-4-yl-3,4-dihydro-2H-quinoline-6-sulfonamide.
What is the SMILES notation for 1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-7-fluoro-N-pyrimidin-4-yl-3,4-dihydro-2H-quinoline-6-sulfonamide?
The canonical SMILES for 1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-7-fluoro-N-pyrimidin-4-yl-3,4-dihydro-2H-quinoline-6-sulfonamide is CN(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1N1CCCc2cc(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-N-pyrimidin-4-yl-3,4-dihydro-2H-quinoline-6-sulfonamide?
The InChIKey is AYCOGTKDRMTPNH-QXWFJRNPSA-N. The full InChI is InChI=1S/C28H31F4N5O2S/c1-36(2)25-14-19(18-5-3-7-21(13-18)28(30,31)32)8-9-23(25)37-12-4-6-20-15-26(22(29)16-24(20)37)40(38,39)35-27-10-11-33-17-34-27/h3,5,7,10-11,13,15-17,19,23,25H,4,6,8-9,12,14H2,1-2H3,(H,33,34,35)/t19-,23-,25-/m0/s1.
What are the key properties of 1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-7-fluoro-N-pyrimidin-4-yl-3,4-dihydro-2H-quinoline-6-sulfonamide?
1-[(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-7-fluoro-N-pyrimidin-4-yl-3,4-dihydro-2H-quinoline-6-sulfonamide has a molecular weight of 577.65 g/mol, XLogP of 5.45, 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-N-pyrimidin-4-yl-3,4-dihydro-2H-quinoline-6-sulfonamide is sourced from PubChem (CID 139433522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).