7-[(3R,5S)-4-[(2S)-2,3-dihydroxypropyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide

C31H35F7N4O6 — CID 59027984

IUPAC7-[(3R,5S)-4-[(2S)-2,3-dihydroxypropyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide
SMILESCOc1c(N2C[C@@H](C)N(C[C@H](O)CO)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)NCc3ccc(OC(F)(F)F)cc3C)cn(CC(F)(F)F)c12
InChIInChI=1S/C31H35F7N4O6/c1-16-7-21(48-31(36,37)38)6-5-19(16)9-39-29(46)23-13-41(15-30(33,34)35)25-22(27(23)45)8-24(32)26(28(25)47-4)40-10-17(2)42(18(3)11-40)12-20(44)14-43/h5-8,13,17-18,20,43-44H,9-12,14-15H2,1-4H3,(H,39,46)/t17-,18+,20-/m0/s1
InChIKeyABKQRYUNVLFACV-NSHGMRRFSA-N
MW692.63 g/mol
LogP4.10
Rot. Bonds10

About 7-[(3R,5S)-4-[(2S)-2,3-dihydroxypropyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide

7-[(3R,5S)-4-[(2S)-2,3-dihydroxypropyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide (PubChem CID 59027984) has the molecular formula C31H35F7N4O6 and a molecular weight of 692.63 g/mol. Its IUPAC name is 7-[(3R,5S)-4-[(2S)-2,3-dihydroxypropyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name7-[(3R,5S)-4-[(2S)-2,3-dihydroxypropyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide
PubChem CID59027984
Molecular FormulaC31H35F7N4O6
Molecular Weight692.63 g/mol
Exact Mass692.24
IUPAC Name7-[(3R,5S)-4-[(2S)-2,3-dihydroxypropyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide
SMILESCOc1c(N2C[C@@H](C)N(C[C@H](O)CO)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)NCc3ccc(OC(F)(F)F)cc3C)cn(CC(F)(F)F)c12
InChIInChI=1S/C31H35F7N4O6/c1-16-7-21(48-31(36,37)38)6-5-19(16)9-39-29(46)23-13-41(15-30(33,34)35)25-22(27(23)45)8-24(32)26(28(25)47-4)40-10-17(2)42(18(3)11-40)12-20(44)14-43/h5-8,13,17-18,20,43-44H,9-12,14-15H2,1-4H3,(H,39,46)/t17-,18+,20-/m0/s1
InChIKeyABKQRYUNVLFACV-NSHGMRRFSA-N
XLogP4.10
TPSA116.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.63
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 7-[(3R,5S)-4-[(2S)-2,3-dihydroxypropyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(3R,5S)-4-[(2S)-2,3-dihydroxypropyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide?
The IUPAC name of 7-[(3R,5S)-4-[(2S)-2,3-dihydroxypropyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide (CID 59027984) is 7-[(3R,5S)-4-[(2S)-2,3-dihydroxypropyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide.
What is the SMILES notation for 7-[(3R,5S)-4-[(2S)-2,3-dihydroxypropyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide?
The canonical SMILES for 7-[(3R,5S)-4-[(2S)-2,3-dihydroxypropyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide is COc1c(N2C[C@@H](C)N(C[C@H](O)CO)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)NCc3ccc(OC(F)(F)F)cc3C)cn(CC(F)(F)F)c12.
What is the InChIKey of 7-[(3R,5S)-4-[(2S)-2,3-dihydroxypropyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide?
The InChIKey is ABKQRYUNVLFACV-NSHGMRRFSA-N. The full InChI is InChI=1S/C31H35F7N4O6/c1-16-7-21(48-31(36,37)38)6-5-19(16)9-39-29(46)23-13-41(15-30(33,34)35)25-22(27(23)45)8-24(32)26(28(25)47-4)40-10-17(2)42(18(3)11-40)12-20(44)14-43/h5-8,13,17-18,20,43-44H,9-12,14-15H2,1-4H3,(H,39,46)/t17-,18+,20-/m0/s1.
What are the key properties of 7-[(3R,5S)-4-[(2S)-2,3-dihydroxypropyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide?
7-[(3R,5S)-4-[(2S)-2,3-dihydroxypropyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide has a molecular weight of 692.63 g/mol, XLogP of 4.10, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,5S)-4-[(2S)-2,3-dihydroxypropyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-8-methoxy-N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]-4-oxo-1-(2,2,2-trifluoroethyl)quinoline-3-carboxamide is sourced from PubChem (CID 59027984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).