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

C29H33ClF3NO4 — CID 135177685

IUPAC(2S,3R)-3-[1'-[(1S)-1-[5-chloro-2-(trifluoromethoxy)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(Cl)ccc2OC(F)(F)F)CC1)C1CC1
InChIInChI=1S/C29H33ClF3NO4/c1-17(27(35)36)26(20-4-5-20)21-6-3-19-9-10-28(37-25(19)15-21)11-13-34(14-12-28)18(2)23-16-22(30)7-8-24(23)38-29(31,32)33/h3,6-8,15-18,20,26H,4-5,9-14H2,1-2H3,(H,35,36)/t17-,18-,26-/m0/s1
InChIKeyVYLUKYMXHMLTSZ-XWXLMPLOSA-N
MW552.03 g/mol
LogP7.37
Rot. Bonds7

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

(2S,3R)-3-[1'-[(1S)-1-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 135177685) has the molecular formula C29H33ClF3NO4 and a molecular weight of 552.03 g/mol. Its IUPAC name is (2S,3R)-3-[1'-[(1S)-1-[5-chloro-2-(trifluoromethoxy)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-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid
PubChem CID135177685
Molecular FormulaC29H33ClF3NO4
Molecular Weight552.03 g/mol
Exact Mass551.21
IUPAC Name(2S,3R)-3-[1'-[(1S)-1-[5-chloro-2-(trifluoromethoxy)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(Cl)ccc2OC(F)(F)F)CC1)C1CC1
InChIInChI=1S/C29H33ClF3NO4/c1-17(27(35)36)26(20-4-5-20)21-6-3-19-9-10-28(37-25(19)15-21)11-13-34(14-12-28)18(2)23-16-22(30)7-8-24(23)38-29(31,32)33/h3,6-8,15-18,20,26H,4-5,9-14H2,1-2H3,(H,35,36)/t17-,18-,26-/m0/s1
InChIKeyVYLUKYMXHMLTSZ-XWXLMPLOSA-N
XLogP7.37
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.03
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-3-[1'-[(1S)-1-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]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'-[(1S)-1-[5-chloro-2-(trifluoromethoxy)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-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid (CID 135177685) is (2S,3R)-3-[1'-[(1S)-1-[5-chloro-2-(trifluoromethoxy)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-[5-chloro-2-(trifluoromethoxy)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-[5-chloro-2-(trifluoromethoxy)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(Cl)ccc2OC(F)(F)F)CC1)C1CC1.
What is the InChIKey of (2S,3R)-3-[1'-[(1S)-1-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The InChIKey is VYLUKYMXHMLTSZ-XWXLMPLOSA-N. The full InChI is InChI=1S/C29H33ClF3NO4/c1-17(27(35)36)26(20-4-5-20)21-6-3-19-9-10-28(37-25(19)15-21)11-13-34(14-12-28)18(2)23-16-22(30)7-8-24(23)38-29(31,32)33/h3,6-8,15-18,20,26H,4-5,9-14H2,1-2H3,(H,35,36)/t17-,18-,26-/m0/s1.
What are the key properties of (2S,3R)-3-[1'-[(1S)-1-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
(2S,3R)-3-[1'-[(1S)-1-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid has a molecular weight of 552.03 g/mol, XLogP of 7.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[1'-[(1S)-1-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid is sourced from PubChem (CID 135177685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).