methyl 3-[1'-[1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate

C30H35BrF3NO4 — CID 146224953

IUPACmethyl 3-[1'-[1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate
SMILESCOC(=O)C(C)C(c1ccc2c(c1)OC1(CC2)CCN(C(C)c2cc(Br)ccc2OC(F)(F)F)CC1)C1CC1
InChIInChI=1S/C30H35BrF3NO4/c1-18(28(36)37-3)27(21-5-6-21)22-7-4-20-10-11-29(38-26(20)16-22)12-14-35(15-13-29)19(2)24-17-23(31)8-9-25(24)39-30(32,33)34/h4,7-9,16-19,21,27H,5-6,10-15H2,1-3H3
InChIKeyZPHURWKOUVTKHD-UHFFFAOYSA-N
MW610.51 g/mol
LogP7.57
Rot. Bonds7

About methyl 3-[1'-[1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate

methyl 3-[1'-[1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate (PubChem CID 146224953) has the molecular formula C30H35BrF3NO4 and a molecular weight of 610.51 g/mol. Its IUPAC name is methyl 3-[1'-[1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[1'-[1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate
PubChem CID146224953
Molecular FormulaC30H35BrF3NO4
Molecular Weight610.51 g/mol
Exact Mass609.17
IUPAC Namemethyl 3-[1'-[1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate
SMILESCOC(=O)C(C)C(c1ccc2c(c1)OC1(CC2)CCN(C(C)c2cc(Br)ccc2OC(F)(F)F)CC1)C1CC1
InChIInChI=1S/C30H35BrF3NO4/c1-18(28(36)37-3)27(21-5-6-21)22-7-4-20-10-11-29(38-26(20)16-22)12-14-35(15-13-29)19(2)24-17-23(31)8-9-25(24)39-30(32,33)34/h4,7-9,16-19,21,27H,5-6,10-15H2,1-3H3
InChIKeyZPHURWKOUVTKHD-UHFFFAOYSA-N
XLogP7.57
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.51
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
(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
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 2-methyl-3-[1'-[1-[5-methyl-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate
CID 142386587
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
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-cyclopropyl-2-methyl-3-[1'-[3-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid
CID 146225244

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1'-[1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate?
The IUPAC name of 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) is methyl 3-[1'-[1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate.
What is the SMILES notation for methyl 3-[1'-[1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate?
The canonical SMILES for methyl 3-[1'-[1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate is COC(=O)C(C)C(c1ccc2c(c1)OC1(CC2)CCN(C(C)c2cc(Br)ccc2OC(F)(F)F)CC1)C1CC1.
What is the InChIKey of methyl 3-[1'-[1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate?
The InChIKey is ZPHURWKOUVTKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BrF3NO4/c1-18(28(36)37-3)27(21-5-6-21)22-7-4-20-10-11-29(38-26(20)16-22)12-14-35(15-13-29)19(2)24-17-23(31)8-9-25(24)39-30(32,33)34/h4,7-9,16-19,21,27H,5-6,10-15H2,1-3H3.
What are the key properties of methyl 3-[1'-[1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate?
methyl 3-[1'-[1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate has a molecular weight of 610.51 g/mol, XLogP of 7.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1'-[1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate is sourced from PubChem (CID 146224953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).