sodium (2S,3R)-3-[7-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-cyclopropyl-2-methylpropanoate

C31H34F6NNaO2 — CID 162206682

IUPACsodium (2S,3R)-3-[7-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-cyclopropyl-2-methylpropanoate
SMILESC[C@H](C(=O)[O-])[C@H](c1ccc2c(c1)CC(C1CCN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)CC1)CC2)C1CC1.[Na+]
InChIInChI=1S/C31H35F6NO2.Na/c1-18(29(39)40)28(21-4-5-21)23-7-3-19-2-6-22(14-24(19)15-23)20-10-12-38(13-11-20)17-25-16-26(30(32,33)34)8-9-27(25)31(35,36)37;/h3,7-9,15-16,18,20-22,28H,2,4-6,10-14,17H2,1H3,(H,39,40);/q;+1/p-1/t18-,22?,28-;/m0./s1
InChIKeyCRQSZVQYKSJVTE-DCNDDAMOSA-M
MW589.60 g/mol
LogP3.62
Rot. Bonds7

About sodium (2S,3R)-3-[7-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-cyclopropyl-2-methylpropanoate

sodium (2S,3R)-3-[7-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-cyclopropyl-2-methylpropanoate (PubChem CID 162206682) has the molecular formula C31H34F6NNaO2 and a molecular weight of 589.60 g/mol. Its IUPAC name is sodium (2S,3R)-3-[7-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-cyclopropyl-2-methylpropanoate.

Molecular Properties

Compound Namesodium (2S,3R)-3-[7-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-cyclopropyl-2-methylpropanoate
PubChem CID162206682
Molecular FormulaC31H34F6NNaO2
Molecular Weight589.60 g/mol
Exact Mass589.24
IUPAC Namesodium (2S,3R)-3-[7-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-cyclopropyl-2-methylpropanoate
SMILESC[C@H](C(=O)[O-])[C@H](c1ccc2c(c1)CC(C1CCN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)CC1)CC2)C1CC1.[Na+]
InChIInChI=1S/C31H35F6NO2.Na/c1-18(29(39)40)28(21-4-5-21)23-7-3-19-2-6-22(14-24(19)15-23)20-10-12-38(13-11-20)17-25-16-26(30(32,33)34)8-9-27(25)31(35,36)37;/h3,7-9,15-16,18,20-22,28H,2,4-6,10-14,17H2,1H3,(H,39,40);/q;+1/p-1/t18-,22?,28-;/m0./s1
InChIKeyCRQSZVQYKSJVTE-DCNDDAMOSA-M
XLogP3.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.60
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze sodium (2S,3R)-3-[7-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-cyclopropyl-2-methylpropanoate with MolForge

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Related Compounds

(2S,3R)-3-[(2S)-2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 170654432
sodium (2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate
CID 153277206
3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoic acid
CID 122684884
methyl 3-[(3S)-3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-3-cyclopropyl-2-methylpropanoate
CID 118623122
(2S,3R)-3-[(2R)-2-[1-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 170654418
methyl (2S,3R)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoate
CID 118301821
3-[1'-[2,5-bis(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 146225277
3-[2-[(1R,5S)-8-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 166658917
(2S,3R)-3-[(1'R,5'S)-3'-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,8'-3-azabicyclo[3.2.1]octane]-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 146225176
tris((2S,3R)-3-[2-[[1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid);methyl thiohypofluorite
CID 158255335
(2S)-3-[2-[7-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 166667415
3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methoxy]phenyl]-2-[[4-[1-[3-[[3-(2-carboxy-1-cyclopropylpropyl)phenoxy]methyl]azetidin-1-yl]ethyl]-2,5-bis(trifluoromethyl)phenyl]methyl]-3-cyclopropylpropanoic acid
CID 123315795

Frequently Asked Questions

What is the IUPAC name of sodium (2S,3R)-3-[7-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-cyclopropyl-2-methylpropanoate?
The IUPAC name of sodium (2S,3R)-3-[7-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-cyclopropyl-2-methylpropanoate (CID 162206682) is sodium (2S,3R)-3-[7-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-cyclopropyl-2-methylpropanoate.
What is the SMILES notation for sodium (2S,3R)-3-[7-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-cyclopropyl-2-methylpropanoate?
The canonical SMILES for sodium (2S,3R)-3-[7-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-cyclopropyl-2-methylpropanoate is C[C@H](C(=O)[O-])[C@H](c1ccc2c(c1)CC(C1CCN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)CC1)CC2)C1CC1.[Na+].
What is the InChIKey of sodium (2S,3R)-3-[7-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-cyclopropyl-2-methylpropanoate?
The InChIKey is CRQSZVQYKSJVTE-DCNDDAMOSA-M. The full InChI is InChI=1S/C31H35F6NO2.Na/c1-18(29(39)40)28(21-4-5-21)23-7-3-19-2-6-22(14-24(19)15-23)20-10-12-38(13-11-20)17-25-16-26(30(32,33)34)8-9-27(25)31(35,36)37;/h3,7-9,15-16,18,20-22,28H,2,4-6,10-14,17H2,1H3,(H,39,40);/q;+1/p-1/t18-,22?,28-;/m0./s1.
What are the key properties of sodium (2S,3R)-3-[7-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-cyclopropyl-2-methylpropanoate?
sodium (2S,3R)-3-[7-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-cyclopropyl-2-methylpropanoate has a molecular weight of 589.60 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,3R)-3-[7-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-cyclopropyl-2-methylpropanoate is sourced from PubChem (CID 162206682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).