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

C34H38F3NO5 — CID 146225203

IUPAC(2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[1-[5-(5-methylfuran-2-yl)-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid
SMILESCc1ccc(-c2ccc(OC(F)(F)F)c(C(C)N3CCC4(CCc5ccc([C@H](C6CC6)[C@H](C)C(=O)O)cc5O4)CC3)c2)o1
InChIInChI=1S/C34H38F3NO5/c1-20-4-10-28(41-20)25-9-11-29(43-34(35,36)37)27(18-25)22(3)38-16-14-33(15-17-38)13-12-23-5-8-26(19-30(23)42-33)31(24-6-7-24)21(2)32(39)40/h4-5,8-11,18-19,21-22,24,31H,6-7,12-17H2,1-3H3,(H,39,40)/t21-,22?,31-/m0/s1
InChIKeyBGIFLWXGDRNCDH-VCVQNBQCSA-N
MW597.67 g/mol
LogP8.29
Rot. Bonds8

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

(2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[1-[5-(5-methylfuran-2-yl)-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid (PubChem CID 146225203) has the molecular formula C34H38F3NO5 and a molecular weight of 597.67 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[1-[5-(5-methylfuran-2-yl)-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[1-[5-(5-methylfuran-2-yl)-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid
PubChem CID146225203
Molecular FormulaC34H38F3NO5
Molecular Weight597.67 g/mol
Exact Mass597.27
IUPAC Name(2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[1-[5-(5-methylfuran-2-yl)-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid
SMILESCc1ccc(-c2ccc(OC(F)(F)F)c(C(C)N3CCC4(CCc5ccc([C@H](C6CC6)[C@H](C)C(=O)O)cc5O4)CC3)c2)o1
InChIInChI=1S/C34H38F3NO5/c1-20-4-10-28(41-20)25-9-11-29(43-34(35,36)37)27(18-25)22(3)38-16-14-33(15-17-38)13-12-23-5-8-26(19-30(23)42-33)31(24-6-7-24)21(2)32(39)40/h4-5,8-11,18-19,21-22,24,31H,6-7,12-17H2,1-3H3,(H,39,40)/t21-,22?,31-/m0/s1
InChIKeyBGIFLWXGDRNCDH-VCVQNBQCSA-N
XLogP8.29
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.67
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[1-[5-(5-methylfuran-2-yl)-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid with MolForge

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Related Compounds

3-cyclopropyl-3-[1'-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid
CID 146225071
methyl 3-[1'-[1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate
CID 146224953
methyl (2S,3R)-3-[1'-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate
CID 150944192
methyl (2R,3R)-3-[1'-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate
CID 146225044
methyl 2-methyl-3-[1'-[1-[5-methyl-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate
CID 142386587
(2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[3-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid
CID 146225244
(2S,3R)-3-cyclopropyl-3-[1'-[(2-methoxy-5-methylphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid
CID 147750485
3-[1'-[2,5-bis(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 146225277
3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)-4-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid
CID 135154963
(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
3-cyclopropyl-2-methyl-3-[1'-[1-methyl-3-(trifluoromethyl)indazol-6-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid
CID 146225242
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[1-[5-(5-methylfuran-2-yl)-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid?
The IUPAC name of (2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[1-[5-(5-methylfuran-2-yl)-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid (CID 146225203) is (2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[1-[5-(5-methylfuran-2-yl)-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid.
What is the SMILES notation for (2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[1-[5-(5-methylfuran-2-yl)-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid?
The canonical SMILES for (2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[1-[5-(5-methylfuran-2-yl)-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid is Cc1ccc(-c2ccc(OC(F)(F)F)c(C(C)N3CCC4(CCc5ccc([C@H](C6CC6)[C@H](C)C(=O)O)cc5O4)CC3)c2)o1.
What is the InChIKey of (2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[1-[5-(5-methylfuran-2-yl)-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid?
The InChIKey is BGIFLWXGDRNCDH-VCVQNBQCSA-N. The full InChI is InChI=1S/C34H38F3NO5/c1-20-4-10-28(41-20)25-9-11-29(43-34(35,36)37)27(18-25)22(3)38-16-14-33(15-17-38)13-12-23-5-8-26(19-30(23)42-33)31(24-6-7-24)21(2)32(39)40/h4-5,8-11,18-19,21-22,24,31H,6-7,12-17H2,1-3H3,(H,39,40)/t21-,22?,31-/m0/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[1-[5-(5-methylfuran-2-yl)-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid?
(2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[1-[5-(5-methylfuran-2-yl)-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid has a molecular weight of 597.67 g/mol, XLogP of 8.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[1-[5-(5-methylfuran-2-yl)-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid is sourced from PubChem (CID 146225203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).