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

C28H34F3NO4 — CID 142386587

IUPACmethyl 2-methyl-3-[1'-[1-[5-methyl-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate
SMILESCOC(=O)C(C)Cc1ccc2c(c1)OC1(CC2)CCN(C(C)c2cc(C)ccc2OC(F)(F)F)CC1
InChIInChI=1S/C28H34F3NO4/c1-18-5-8-24(36-28(29,30)31)23(15-18)20(3)32-13-11-27(12-14-32)10-9-22-7-6-21(17-25(22)35-27)16-19(2)26(33)34-4/h5-8,15,17,19-20H,9-14,16H2,1-4H3
InChIKeyVWSLDRDUDHFNMC-UHFFFAOYSA-N
MW505.58 g/mol
LogP6.17
Rot. Bonds6

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

methyl 2-methyl-3-[1'-[1-[5-methyl-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate (PubChem CID 142386587) has the molecular formula C28H34F3NO4 and a molecular weight of 505.58 g/mol. Its IUPAC name is methyl 2-methyl-3-[1'-[1-[5-methyl-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[1'-[1-[5-methyl-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate
PubChem CID142386587
Molecular FormulaC28H34F3NO4
Molecular Weight505.58 g/mol
Exact Mass505.24
IUPAC Namemethyl 2-methyl-3-[1'-[1-[5-methyl-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate
SMILESCOC(=O)C(C)Cc1ccc2c(c1)OC1(CC2)CCN(C(C)c2cc(C)ccc2OC(F)(F)F)CC1
InChIInChI=1S/C28H34F3NO4/c1-18-5-8-24(36-28(29,30)31)23(15-18)20(3)32-13-11-27(12-14-32)10-9-22-7-6-21(17-25(22)35-27)16-19(2)26(33)34-4/h5-8,15,17,19-20H,9-14,16H2,1-4H3
InChIKeyVWSLDRDUDHFNMC-UHFFFAOYSA-N
XLogP6.17
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[1'-[1-[5-methyl-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate?
The IUPAC name of methyl 2-methyl-3-[1'-[1-[5-methyl-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate (CID 142386587) is methyl 2-methyl-3-[1'-[1-[5-methyl-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[1'-[1-[5-methyl-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate?
The canonical SMILES for methyl 2-methyl-3-[1'-[1-[5-methyl-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate is COC(=O)C(C)Cc1ccc2c(c1)OC1(CC2)CCN(C(C)c2cc(C)ccc2OC(F)(F)F)CC1.
What is the InChIKey of methyl 2-methyl-3-[1'-[1-[5-methyl-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate?
The InChIKey is VWSLDRDUDHFNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3NO4/c1-18-5-8-24(36-28(29,30)31)23(15-18)20(3)32-13-11-27(12-14-32)10-9-22-7-6-21(17-25(22)35-27)16-19(2)26(33)34-4/h5-8,15,17,19-20H,9-14,16H2,1-4H3.
What are the key properties of methyl 2-methyl-3-[1'-[1-[5-methyl-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate?
methyl 2-methyl-3-[1'-[1-[5-methyl-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate has a molecular weight of 505.58 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[1'-[1-[5-methyl-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate is sourced from PubChem (CID 142386587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).