(2S,3R)-3-[1'-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid

C31H35F6NO3 — CID 135177678

IUPAC(2S,3R)-3-[1'-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid
SMILESCC[C@H](c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCC2(CCc3ccc([C@H](C4CC4)[C@H](C)C(=O)O)cc3O2)CC1
InChIInChI=1S/C31H35F6NO3/c1-3-25(23-17-22(30(32,33)34)8-9-24(23)31(35,36)37)38-14-12-29(13-15-38)11-10-19-4-7-21(16-26(19)41-29)27(20-5-6-20)18(2)28(39)40/h4,7-9,16-18,20,25,27H,3,5-6,10-15H2,1-2H3,(H,39,40)/t18-,25+,27-/m0/s1
InChIKeyUXPXODCFFUMXKC-IPEONRORSA-N
MW583.61 g/mol
LogP8.25
Rot. Bonds7

About (2S,3R)-3-[1'-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid

(2S,3R)-3-[1'-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 135177678) has the molecular formula C31H35F6NO3 and a molecular weight of 583.61 g/mol. Its IUPAC name is (2S,3R)-3-[1'-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[1'-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid
PubChem CID135177678
Molecular FormulaC31H35F6NO3
Molecular Weight583.61 g/mol
Exact Mass583.25
IUPAC Name(2S,3R)-3-[1'-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid
SMILESCC[C@H](c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCC2(CCc3ccc([C@H](C4CC4)[C@H](C)C(=O)O)cc3O2)CC1
InChIInChI=1S/C31H35F6NO3/c1-3-25(23-17-22(30(32,33)34)8-9-24(23)31(35,36)37)38-14-12-29(13-15-38)11-10-19-4-7-21(16-26(19)41-29)27(20-5-6-20)18(2)28(39)40/h4,7-9,16-18,20,25,27H,3,5-6,10-15H2,1-2H3,(H,39,40)/t18-,25+,27-/m0/s1
InChIKeyUXPXODCFFUMXKC-IPEONRORSA-N
XLogP8.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.61
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,3R)-3-[1'-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-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-[1'-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-[1'-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid (CID 135177678) is (2S,3R)-3-[1'-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-[1'-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-[1'-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid is CC[C@H](c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCC2(CCc3ccc([C@H](C4CC4)[C@H](C)C(=O)O)cc3O2)CC1.
What is the InChIKey of (2S,3R)-3-[1'-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The InChIKey is UXPXODCFFUMXKC-IPEONRORSA-N. The full InChI is InChI=1S/C31H35F6NO3/c1-3-25(23-17-22(30(32,33)34)8-9-24(23)31(35,36)37)38-14-12-29(13-15-38)11-10-19-4-7-21(16-26(19)41-29)27(20-5-6-20)18(2)28(39)40/h4,7-9,16-18,20,25,27H,3,5-6,10-15H2,1-2H3,(H,39,40)/t18-,25+,27-/m0/s1.
What are the key properties of (2S,3R)-3-[1'-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
(2S,3R)-3-[1'-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid has a molecular weight of 583.61 g/mol, XLogP of 8.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[1'-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid is sourced from PubChem (CID 135177678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).