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

C31H35F6NO3 — CID 150944192

IUPACmethyl (2S,3R)-3-[1'-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)[C@H](c1ccc2c(c1)OC1(CC2)CCN(C(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1)C1CC1
InChIInChI=1S/C31H35F6NO3/c1-18(28(39)40-3)27(21-5-6-21)22-7-4-20-8-9-29(41-26(20)16-22)10-12-38(13-11-29)19(2)23-14-24(30(32,33)34)17-25(15-23)31(35,36)37/h4,7,14-19,21,27H,5-6,8-13H2,1-3H3/t18-,19?,27-/m0/s1
InChIKeyLIRRZBQMSJEYRF-XDBLJQRRSA-N
MW583.61 g/mol
LogP7.95
Rot. Bonds6

About 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

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 (PubChem CID 150944192) has the molecular formula C31H35F6NO3 and a molecular weight of 583.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (2S,3R)-3-[1'-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate
PubChem CID150944192
Molecular FormulaC31H35F6NO3
Molecular Weight583.61 g/mol
Exact Mass583.25
IUPAC Namemethyl (2S,3R)-3-[1'-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)[C@H](c1ccc2c(c1)OC1(CC2)CCN(C(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1)C1CC1
InChIInChI=1S/C31H35F6NO3/c1-18(28(39)40-3)27(21-5-6-21)22-7-4-20-8-9-29(41-26(20)16-22)10-12-38(13-11-29)19(2)23-14-24(30(32,33)34)17-25(15-23)31(35,36)37/h4,7,14-19,21,27H,5-6,8-13H2,1-3H3/t18-,19?,27-/m0/s1
InChIKeyLIRRZBQMSJEYRF-XDBLJQRRSA-N
XLogP7.95
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.61
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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

Launch Full Analysis

Related Compounds

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-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate
CID 153277250
methyl (2R,3R)-3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate
CID 146225113
methyl (2R,3R)-3-cyclopropyl-2-methyl-3-spiro[3,4-dihydrochromene-2,4'-piperidine]-7-ylpropanoate
CID 146224999
methyl 3-cyclopropyl-2-methyl-3-[1'-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate
CID 135155212
methyl (2R,3R)-3-cyclopropyl-2-methyl-3-[1'-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate
CID 146225108
(2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[3-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid
CID 146225244
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
3-[1'-[2,5-bis(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 146225277
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 3-cyclopropyl-2-methyl-3-[4'-[methyl-[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]propanoate
CID 146225185
(2S,3R)-3-[1'-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 147235930

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H](C)[C@H](c1ccc2c(c1)OC1(CC2)CCN(C(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1)C1CC1.
What is the InChIKey of 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?
The InChIKey is LIRRZBQMSJEYRF-XDBLJQRRSA-N. The full InChI is InChI=1S/C31H35F6NO3/c1-18(28(39)40-3)27(21-5-6-21)22-7-4-20-8-9-29(41-26(20)16-22)10-12-38(13-11-29)19(2)23-14-24(30(32,33)34)17-25(15-23)31(35,36)37/h4,7,14-19,21,27H,5-6,8-13H2,1-3H3/t18-,19?,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 583.61 g/mol, XLogP of 7.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 150944192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).