(2S,3R)-3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-3-cyclopropyl-2-methylpropanoic acid

C31H36F6N2O2 — CID 131974911

IUPAC(2S,3R)-3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-3-cyclopropyl-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)[C@H](c1ccc2c(c1)N(C)C(C1CCN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)CC1)CC2)C1CC1
InChIInChI=1S/C31H36F6N2O2/c1-18(29(40)41)28(21-4-5-21)22-6-3-19-7-10-26(38(2)27(19)16-22)20-11-13-39(14-12-20)17-23-15-24(30(32,33)34)8-9-25(23)31(35,36)37/h3,6,8-9,15-16,18,20-21,26,28H,4-5,7,10-14,17H2,1-2H3,(H,40,41)/t18-,26?,28-/m0/s1
InChIKeyZKPMTGOFQKOTDI-OQGVTWSKSA-N
MW582.63 g/mol
LogP7.60
Rot. Bonds7

About (2S,3R)-3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-3-cyclopropyl-2-methylpropanoic acid

(2S,3R)-3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 131974911) has the molecular formula C31H36F6N2O2 and a molecular weight of 582.63 g/mol. Its IUPAC name is (2S,3R)-3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-3-cyclopropyl-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-3-cyclopropyl-2-methylpropanoic acid
PubChem CID131974911
Molecular FormulaC31H36F6N2O2
Molecular Weight582.63 g/mol
Exact Mass582.27
IUPAC Name(2S,3R)-3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-3-cyclopropyl-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)[C@H](c1ccc2c(c1)N(C)C(C1CCN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)CC1)CC2)C1CC1
InChIInChI=1S/C31H36F6N2O2/c1-18(29(40)41)28(21-4-5-21)22-6-3-19-7-10-26(38(2)27(19)16-22)20-11-13-39(14-12-20)17-23-15-24(30(32,33)34)8-9-25(23)31(35,36)37/h3,6,8-9,15-16,18,20-21,26,28H,4-5,7,10-14,17H2,1-2H3,(H,40,41)/t18-,26?,28-/m0/s1
InChIKeyZKPMTGOFQKOTDI-OQGVTWSKSA-N
XLogP7.60
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.63
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,3R)-3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-3-cyclopropyl-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-3-cyclopropyl-2-methylpropanoic acid (CID 131974911) is (2S,3R)-3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-3-cyclopropyl-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-3-cyclopropyl-2-methylpropanoic acid is C[C@H](C(=O)O)[C@H](c1ccc2c(c1)N(C)C(C1CCN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)CC1)CC2)C1CC1.
What is the InChIKey of (2S,3R)-3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The InChIKey is ZKPMTGOFQKOTDI-OQGVTWSKSA-N. The full InChI is InChI=1S/C31H36F6N2O2/c1-18(29(40)41)28(21-4-5-21)22-6-3-19-7-10-26(38(2)27(19)16-22)20-11-13-39(14-12-20)17-23-15-24(30(32,33)34)8-9-25(23)31(35,36)37/h3,6,8-9,15-16,18,20-21,26,28H,4-5,7,10-14,17H2,1-2H3,(H,40,41)/t18-,26?,28-/m0/s1.
What are the key properties of (2S,3R)-3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
(2S,3R)-3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-3-cyclopropyl-2-methylpropanoic acid has a molecular weight of 582.63 g/mol, XLogP of 7.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl]-3-cyclopropyl-2-methylpropanoic acid is sourced from PubChem (CID 131974911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).