(2S,3R)-3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2,3,4-tetrahydroquinolin-7-yl]-3-cyclopropyl-2-methylpropanoate

C30H33F6N2O2- — CID 155818456

IUPAC(2S,3R)-3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2,3,4-tetrahydroquinolin-7-yl]-3-cyclopropyl-2-methylpropanoate
SMILESC[C@H](C(=O)[O-])[C@H](c1ccc2c(c1)NC(C1CCN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)CC1)CC2)C1CC1
InChIInChI=1S/C30H34F6N2O2/c1-17(28(39)40)27(20-3-4-20)21-5-2-18-6-9-25(37-26(18)15-21)19-10-12-38(13-11-19)16-22-14-23(29(31,32)33)7-8-24(22)30(34,35)36/h2,5,7-8,14-15,17,19-20,25,27,37H,3-4,6,9-13,16H2,1H3,(H,39,40)/p-1/t17-,25?,27-/m0/s1
InChIKeyPJZKIVWIYBFBRS-LAGNOHSDSA-M
MW567.59 g/mol
LogP6.24
Rot. Bonds7

About (2S,3R)-3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2,3,4-tetrahydroquinolin-7-yl]-3-cyclopropyl-2-methylpropanoate

(2S,3R)-3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2,3,4-tetrahydroquinolin-7-yl]-3-cyclopropyl-2-methylpropanoate (PubChem CID 155818456) has the molecular formula C30H33F6N2O2- and a molecular weight of 567.59 g/mol. Its IUPAC name is (2S,3R)-3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2,3,4-tetrahydroquinolin-7-yl]-3-cyclopropyl-2-methylpropanoate.

Molecular Properties

Compound Name(2S,3R)-3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2,3,4-tetrahydroquinolin-7-yl]-3-cyclopropyl-2-methylpropanoate
PubChem CID155818456
Molecular FormulaC30H33F6N2O2-
Molecular Weight567.59 g/mol
Exact Mass567.25
IUPAC Name(2S,3R)-3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2,3,4-tetrahydroquinolin-7-yl]-3-cyclopropyl-2-methylpropanoate
SMILESC[C@H](C(=O)[O-])[C@H](c1ccc2c(c1)NC(C1CCN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)CC1)CC2)C1CC1
InChIInChI=1S/C30H34F6N2O2/c1-17(28(39)40)27(20-3-4-20)21-5-2-18-6-9-25(37-26(18)15-21)19-10-12-38(13-11-19)16-22-14-23(29(31,32)33)7-8-24(22)30(34,35)36/h2,5,7-8,14-15,17,19-20,25,27,37H,3-4,6,9-13,16H2,1H3,(H,39,40)/p-1/t17-,25?,27-/m0/s1
InChIKeyPJZKIVWIYBFBRS-LAGNOHSDSA-M
XLogP6.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.59
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2,3,4-tetrahydroquinolin-7-yl]-3-cyclopropyl-2-methylpropanoate 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]-1,2,3,4-tetrahydroquinolin-7-yl]-3-cyclopropyl-2-methylpropanoate?
The IUPAC name of (2S,3R)-3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2,3,4-tetrahydroquinolin-7-yl]-3-cyclopropyl-2-methylpropanoate (CID 155818456) is (2S,3R)-3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2,3,4-tetrahydroquinolin-7-yl]-3-cyclopropyl-2-methylpropanoate.
What is the SMILES notation for (2S,3R)-3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2,3,4-tetrahydroquinolin-7-yl]-3-cyclopropyl-2-methylpropanoate?
The canonical SMILES for (2S,3R)-3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2,3,4-tetrahydroquinolin-7-yl]-3-cyclopropyl-2-methylpropanoate is C[C@H](C(=O)[O-])[C@H](c1ccc2c(c1)NC(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]-1,2,3,4-tetrahydroquinolin-7-yl]-3-cyclopropyl-2-methylpropanoate?
The InChIKey is PJZKIVWIYBFBRS-LAGNOHSDSA-M. The full InChI is InChI=1S/C30H34F6N2O2/c1-17(28(39)40)27(20-3-4-20)21-5-2-18-6-9-25(37-26(18)15-21)19-10-12-38(13-11-19)16-22-14-23(29(31,32)33)7-8-24(22)30(34,35)36/h2,5,7-8,14-15,17,19-20,25,27,37H,3-4,6,9-13,16H2,1H3,(H,39,40)/p-1/t17-,25?,27-/m0/s1.
What are the key properties of (2S,3R)-3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2,3,4-tetrahydroquinolin-7-yl]-3-cyclopropyl-2-methylpropanoate?
(2S,3R)-3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2,3,4-tetrahydroquinolin-7-yl]-3-cyclopropyl-2-methylpropanoate has a molecular weight of 567.59 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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]-1,2,3,4-tetrahydroquinolin-7-yl]-3-cyclopropyl-2-methylpropanoate is sourced from PubChem (CID 155818456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).