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

C30H33F6NO3 — CID 135177682

IUPAC(2S,3R)-3-[1'-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)[C@H](c1ccc2c(c1)OC1(CC2)CCN([C@@H](C)c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1)C1CC1
InChIInChI=1S/C30H33F6NO3/c1-17(27(38)39)26(20-4-5-20)21-6-3-19-9-10-28(40-25(19)15-21)11-13-37(14-12-28)18(2)23-16-22(29(31,32)33)7-8-24(23)30(34,35)36/h3,6-8,15-18,20,26H,4-5,9-14H2,1-2H3,(H,38,39)/t17-,18-,26-/m0/s1
InChIKeySJLOHBNZEGMZMV-XWXLMPLOSA-N
MW569.59 g/mol
LogP7.86
Rot. Bonds6

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

(2S,3R)-3-[1'-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 135177682) has the molecular formula C30H33F6NO3 and a molecular weight of 569.59 g/mol. Its IUPAC name is (2S,3R)-3-[1'-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[1'-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid
PubChem CID135177682
Molecular FormulaC30H33F6NO3
Molecular Weight569.59 g/mol
Exact Mass569.24
IUPAC Name(2S,3R)-3-[1'-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)[C@H](c1ccc2c(c1)OC1(CC2)CCN([C@@H](C)c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1)C1CC1
InChIInChI=1S/C30H33F6NO3/c1-17(27(38)39)26(20-4-5-20)21-6-3-19-9-10-28(40-25(19)15-21)11-13-37(14-12-28)18(2)23-16-22(29(31,32)33)7-8-24(23)30(34,35)36/h3,6-8,15-18,20,26H,4-5,9-14H2,1-2H3,(H,38,39)/t17-,18-,26-/m0/s1
InChIKeySJLOHBNZEGMZMV-XWXLMPLOSA-N
XLogP7.86
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.59
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[1'-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-[1'-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid (CID 135177682) is (2S,3R)-3-[1'-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-[1'-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-[1'-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid is C[C@H](C(=O)O)[C@H](c1ccc2c(c1)OC1(CC2)CCN([C@@H](C)c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1)C1CC1.
What is the InChIKey of (2S,3R)-3-[1'-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The InChIKey is SJLOHBNZEGMZMV-XWXLMPLOSA-N. The full InChI is InChI=1S/C30H33F6NO3/c1-17(27(38)39)26(20-4-5-20)21-6-3-19-9-10-28(40-25(19)15-21)11-13-37(14-12-28)18(2)23-16-22(29(31,32)33)7-8-24(23)30(34,35)36/h3,6-8,15-18,20,26H,4-5,9-14H2,1-2H3,(H,38,39)/t17-,18-,26-/m0/s1.
What are the key properties of (2S,3R)-3-[1'-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
(2S,3R)-3-[1'-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid has a molecular weight of 569.59 g/mol, XLogP of 7.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[1'-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid is sourced from PubChem (CID 135177682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).