methyl 3-[[4-[(3R)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate

C30H34F3N3O5S — CID 67383261

IUPACmethyl 3-[[4-[(3R)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
SMILESCOC(=O)c1c(CN2CCC(N3CCC[C@@H](O)C3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccc(S(C)(=O)=O)cc12
InChIInChI=1S/C30H34F3N3O5S/c1-41-29(38)27-24-16-23(42(2,39)40)8-9-26(24)34-28(19-5-3-6-20(15-19)30(31,32)33)25(27)18-35-13-10-21(11-14-35)36-12-4-7-22(37)17-36/h3,5-6,8-9,15-16,21-22,37H,4,7,10-14,17-18H2,1-2H3/t22-/m1/s1
InChIKeyMWUSGFOQOXDINE-JOCHJYFZSA-N
MW605.68 g/mol
LogP4.53
Rot. Bonds6

About methyl 3-[[4-[(3R)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate

methyl 3-[[4-[(3R)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate (PubChem CID 67383261) has the molecular formula C30H34F3N3O5S and a molecular weight of 605.68 g/mol. Its IUPAC name is methyl 3-[[4-[(3R)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-[(3R)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
PubChem CID67383261
Molecular FormulaC30H34F3N3O5S
Molecular Weight605.68 g/mol
Exact Mass605.22
IUPAC Namemethyl 3-[[4-[(3R)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
SMILESCOC(=O)c1c(CN2CCC(N3CCC[C@@H](O)C3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccc(S(C)(=O)=O)cc12
InChIInChI=1S/C30H34F3N3O5S/c1-41-29(38)27-24-16-23(42(2,39)40)8-9-26(24)34-28(19-5-3-6-20(15-19)30(31,32)33)25(27)18-35-13-10-21(11-14-35)36-12-4-7-22(37)17-36/h3,5-6,8-9,15-16,21-22,37H,4,7,10-14,17-18H2,1-2H3/t22-/m1/s1
InChIKeyMWUSGFOQOXDINE-JOCHJYFZSA-N
XLogP4.53
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.68
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(3R)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
The IUPAC name of methyl 3-[[4-[(3R)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate (CID 67383261) is methyl 3-[[4-[(3R)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate.
What is the SMILES notation for methyl 3-[[4-[(3R)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
The canonical SMILES for methyl 3-[[4-[(3R)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate is COC(=O)c1c(CN2CCC(N3CCC[C@@H](O)C3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccc(S(C)(=O)=O)cc12.
What is the InChIKey of methyl 3-[[4-[(3R)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
The InChIKey is MWUSGFOQOXDINE-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H34F3N3O5S/c1-41-29(38)27-24-16-23(42(2,39)40)8-9-26(24)34-28(19-5-3-6-20(15-19)30(31,32)33)25(27)18-35-13-10-21(11-14-35)36-12-4-7-22(37)17-36/h3,5-6,8-9,15-16,21-22,37H,4,7,10-14,17-18H2,1-2H3/t22-/m1/s1.
What are the key properties of methyl 3-[[4-[(3R)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
methyl 3-[[4-[(3R)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate has a molecular weight of 605.68 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(3R)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 67383261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).