1-methyl-N-[4-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-3,4-dihydro-2H-quinoline-5-carboxamide;sulfane

C24H33F3N4OS2 — CID 167675623

IUPAC1-methyl-N-[4-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-3,4-dihydro-2H-quinoline-5-carboxamide;sulfane
SMILESCc1cc(NC2CCC(NC(=O)c3cccc4c3CCCN4C)CC2)cc(C(F)(F)F)n1.S.S
InChIInChI=1S/C24H29F3N4O.2H2S/c1-15-13-18(14-22(28-15)24(25,26)27)29-16-8-10-17(11-9-16)30-23(32)20-5-3-7-21-19(20)6-4-12-31(21)2;;/h3,5,7,13-14,16-17H,4,6,8-12H2,1-2H3,(H,28,29)(H,30,32);2*1H2
InChIKeyUTRICQMKYURIQE-UHFFFAOYSA-N
MW514.68 g/mol
LogP5.17
Rot. Bonds4

About 1-methyl-N-[4-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-3,4-dihydro-2H-quinoline-5-carboxamide;sulfane

1-methyl-N-[4-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-3,4-dihydro-2H-quinoline-5-carboxamide;sulfane (PubChem CID 167675623) has the molecular formula C24H33F3N4OS2 and a molecular weight of 514.68 g/mol. Its IUPAC name is 1-methyl-N-[4-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-3,4-dihydro-2H-quinoline-5-carboxamide;sulfane.

Molecular Properties

Compound Name1-methyl-N-[4-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-3,4-dihydro-2H-quinoline-5-carboxamide;sulfane
PubChem CID167675623
Molecular FormulaC24H33F3N4OS2
Molecular Weight514.68 g/mol
Exact Mass514.20
IUPAC Name1-methyl-N-[4-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-3,4-dihydro-2H-quinoline-5-carboxamide;sulfane
SMILESCc1cc(NC2CCC(NC(=O)c3cccc4c3CCCN4C)CC2)cc(C(F)(F)F)n1.S.S
InChIInChI=1S/C24H29F3N4O.2H2S/c1-15-13-18(14-22(28-15)24(25,26)27)29-16-8-10-17(11-9-16)30-23(32)20-5-3-7-21-19(20)6-4-12-31(21)2;;/h3,5,7,13-14,16-17H,4,6,8-12H2,1-2H3,(H,28,29)(H,30,32);2*1H2
InChIKeyUTRICQMKYURIQE-UHFFFAOYSA-N
XLogP5.17
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.68
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[4-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-3,4-dihydro-2H-quinoline-5-carboxamide;sulfane?
The IUPAC name of 1-methyl-N-[4-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-3,4-dihydro-2H-quinoline-5-carboxamide;sulfane (CID 167675623) is 1-methyl-N-[4-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-3,4-dihydro-2H-quinoline-5-carboxamide;sulfane.
What is the SMILES notation for 1-methyl-N-[4-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-3,4-dihydro-2H-quinoline-5-carboxamide;sulfane?
The canonical SMILES for 1-methyl-N-[4-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-3,4-dihydro-2H-quinoline-5-carboxamide;sulfane is Cc1cc(NC2CCC(NC(=O)c3cccc4c3CCCN4C)CC2)cc(C(F)(F)F)n1.S.S.
What is the InChIKey of 1-methyl-N-[4-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-3,4-dihydro-2H-quinoline-5-carboxamide;sulfane?
The InChIKey is UTRICQMKYURIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O.2H2S/c1-15-13-18(14-22(28-15)24(25,26)27)29-16-8-10-17(11-9-16)30-23(32)20-5-3-7-21-19(20)6-4-12-31(21)2;;/h3,5,7,13-14,16-17H,4,6,8-12H2,1-2H3,(H,28,29)(H,30,32);2*1H2.
What are the key properties of 1-methyl-N-[4-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-3,4-dihydro-2H-quinoline-5-carboxamide;sulfane?
1-methyl-N-[4-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-3,4-dihydro-2H-quinoline-5-carboxamide;sulfane has a molecular weight of 514.68 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[4-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-3,4-dihydro-2H-quinoline-5-carboxamide;sulfane is sourced from PubChem (CID 167675623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).