methyl (2R,3R)-3-[1'-[2,5-bis(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate

C29H31F6NO5S — CID 146225099

IUPACmethyl (2R,3R)-3-[1'-[2,5-bis(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate
SMILESCOC(=O)[C@H](C)[C@H](c1ccc2c(c1)OC1(CC2)CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1)C1CC1
InChIInChI=1S/C29H31F6NO5S/c1-17(26(37)40-2)25(19-4-5-19)20-6-3-18-9-10-27(41-23(18)15-20)11-13-36(14-12-27)42(38,39)24-16-21(28(30,31)32)7-8-22(24)29(33,34)35/h3,6-8,15-17,19,25H,4-5,9-14H2,1-2H3/t17-,25+/m1/s1
InChIKeySRTUYVVKIZPLIN-NSYGIPOTSA-N
MW619.62 g/mol
LogP6.58
Rot. Bonds6

About methyl (2R,3R)-3-[1'-[2,5-bis(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate

methyl (2R,3R)-3-[1'-[2,5-bis(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate (PubChem CID 146225099) has the molecular formula C29H31F6NO5S and a molecular weight of 619.62 g/mol. Its IUPAC name is methyl (2R,3R)-3-[1'-[2,5-bis(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-[1'-[2,5-bis(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate
PubChem CID146225099
Molecular FormulaC29H31F6NO5S
Molecular Weight619.62 g/mol
Exact Mass619.18
IUPAC Namemethyl (2R,3R)-3-[1'-[2,5-bis(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate
SMILESCOC(=O)[C@H](C)[C@H](c1ccc2c(c1)OC1(CC2)CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1)C1CC1
InChIInChI=1S/C29H31F6NO5S/c1-17(26(37)40-2)25(19-4-5-19)20-6-3-18-9-10-27(41-23(18)15-20)11-13-36(14-12-27)42(38,39)24-16-21(28(30,31)32)7-8-22(24)29(33,34)35/h3,6-8,15-17,19,25H,4-5,9-14H2,1-2H3/t17-,25+/m1/s1
InChIKeySRTUYVVKIZPLIN-NSYGIPOTSA-N
XLogP6.58
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.62
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2R,3R)-3-[1'-[2,5-bis(trifluoromethyl)phenyl]sulfonylspiro[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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-[1'-[2,5-bis(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate?
The IUPAC name of methyl (2R,3R)-3-[1'-[2,5-bis(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate (CID 146225099) is methyl (2R,3R)-3-[1'-[2,5-bis(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate.
What is the SMILES notation for methyl (2R,3R)-3-[1'-[2,5-bis(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate?
The canonical SMILES for methyl (2R,3R)-3-[1'-[2,5-bis(trifluoromethyl)phenyl]sulfonylspiro[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(S(=O)(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1)C1CC1.
What is the InChIKey of methyl (2R,3R)-3-[1'-[2,5-bis(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate?
The InChIKey is SRTUYVVKIZPLIN-NSYGIPOTSA-N. The full InChI is InChI=1S/C29H31F6NO5S/c1-17(26(37)40-2)25(19-4-5-19)20-6-3-18-9-10-27(41-23(18)15-20)11-13-36(14-12-27)42(38,39)24-16-21(28(30,31)32)7-8-22(24)29(33,34)35/h3,6-8,15-17,19,25H,4-5,9-14H2,1-2H3/t17-,25+/m1/s1.
What are the key properties of methyl (2R,3R)-3-[1'-[2,5-bis(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate?
methyl (2R,3R)-3-[1'-[2,5-bis(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate has a molecular weight of 619.62 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-[1'-[2,5-bis(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate is sourced from PubChem (CID 146225099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).