methyl 3-[3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate

C29H33ClF3NO3 — CID 135154909

IUPACmethyl 3-[3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate
SMILESCOC(=O)C(C)C(c1ccc2c(c1)OC1(CCNCC1)C(Cc1cc(Cl)ccc1C(F)(F)F)C2)C1CC1
InChIInChI=1S/C29H33ClF3NO3/c1-17(27(35)36-2)26(18-3-4-18)20-6-5-19-13-22(28(37-25(19)16-20)9-11-34-12-10-28)14-21-15-23(30)7-8-24(21)29(31,32)33/h5-8,15-18,22,26,34H,3-4,9-14H2,1-2H3
InChIKeySQUCRZXNMFHHLL-UHFFFAOYSA-N
MW536.03 g/mol
LogP6.58
Rot. Bonds6

About methyl 3-[3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate

methyl 3-[3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate (PubChem CID 135154909) has the molecular formula C29H33ClF3NO3 and a molecular weight of 536.03 g/mol. Its IUPAC name is methyl 3-[3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate
PubChem CID135154909
Molecular FormulaC29H33ClF3NO3
Molecular Weight536.03 g/mol
Exact Mass535.21
IUPAC Namemethyl 3-[3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate
SMILESCOC(=O)C(C)C(c1ccc2c(c1)OC1(CCNCC1)C(Cc1cc(Cl)ccc1C(F)(F)F)C2)C1CC1
InChIInChI=1S/C29H33ClF3NO3/c1-17(27(35)36-2)26(18-3-4-18)20-6-5-19-13-22(28(37-25(19)16-20)9-11-34-12-10-28)14-21-15-23(30)7-8-24(21)29(31,32)33/h5-8,15-18,22,26,34H,3-4,9-14H2,1-2H3
InChIKeySQUCRZXNMFHHLL-UHFFFAOYSA-N
XLogP6.58
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.03
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3-cyclopropyl-3-(8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl)-2-methylpropanoate
CID 135155129
(2S,3R)-3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 135155299
(2S,3R)-3-[1'-[(1R)-1-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 135177684
(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
(2S,3R)-3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 135177700
(2S,3R)-3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 135177817
(2S)-3-[1'-[1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 135178210
(2S,3R)-3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylbutanoic acid
CID 135178582
3-[1'-[1-[5-Chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid
CID 135178583
methyl (2S,3R)-3-cyclopropyl-3-(8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl)-2-methylpropanoate
CID 135178604
3-[1'-[1-[5-Chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid;cyclopropane
CID 142386526
(2S)-3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid
CID 142386536

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate?
The IUPAC name of methyl 3-[3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate (CID 135154909) is methyl 3-[3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate.
What is the SMILES notation for methyl 3-[3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate?
The canonical SMILES for methyl 3-[3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate is COC(=O)C(C)C(c1ccc2c(c1)OC1(CCNCC1)C(Cc1cc(Cl)ccc1C(F)(F)F)C2)C1CC1.
What is the InChIKey of methyl 3-[3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate?
The InChIKey is SQUCRZXNMFHHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClF3NO3/c1-17(27(35)36-2)26(18-3-4-18)20-6-5-19-13-22(28(37-25(19)16-20)9-11-34-12-10-28)14-21-15-23(30)7-8-24(21)29(31,32)33/h5-8,15-18,22,26,34H,3-4,9-14H2,1-2H3.
What are the key properties of methyl 3-[3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate?
methyl 3-[3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate has a molecular weight of 536.03 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate is sourced from PubChem (CID 135154909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).