methyl 4-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)sulfonylmethyl]-1-[4-(trifluoromethoxy)benzoyl]piperidine-4-carboxylate

C27H29F3N2O6S — CID 69380948

IUPACmethyl 4-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)sulfonylmethyl]-1-[4-(trifluoromethoxy)benzoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1(CS(=O)(=O)C2CC(c3ccccc3)=CCN2)CCN(C(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C27H29F3N2O6S/c1-37-25(34)26(18-39(35,36)23-17-21(11-14-31-23)19-5-3-2-4-6-19)12-15-32(16-13-26)24(33)20-7-9-22(10-8-20)38-27(28,29)30/h2-11,23,31H,12-18H2,1H3
InChIKeyNXJVINHELYMNJZ-UHFFFAOYSA-N
MW566.60 g/mol
LogP3.80
Rot. Bonds7

About methyl 4-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)sulfonylmethyl]-1-[4-(trifluoromethoxy)benzoyl]piperidine-4-carboxylate

methyl 4-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)sulfonylmethyl]-1-[4-(trifluoromethoxy)benzoyl]piperidine-4-carboxylate (PubChem CID 69380948) has the molecular formula C27H29F3N2O6S and a molecular weight of 566.60 g/mol. Its IUPAC name is methyl 4-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)sulfonylmethyl]-1-[4-(trifluoromethoxy)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)sulfonylmethyl]-1-[4-(trifluoromethoxy)benzoyl]piperidine-4-carboxylate
PubChem CID69380948
Molecular FormulaC27H29F3N2O6S
Molecular Weight566.60 g/mol
Exact Mass566.17
IUPAC Namemethyl 4-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)sulfonylmethyl]-1-[4-(trifluoromethoxy)benzoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1(CS(=O)(=O)C2CC(c3ccccc3)=CCN2)CCN(C(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C27H29F3N2O6S/c1-37-25(34)26(18-39(35,36)23-17-21(11-14-31-23)19-5-3-2-4-6-19)12-15-32(16-13-26)24(33)20-7-9-22(10-8-20)38-27(28,29)30/h2-11,23,31H,12-18H2,1H3
InChIKeyNXJVINHELYMNJZ-UHFFFAOYSA-N
XLogP3.80
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.60
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)sulfonylmethyl]-1-[4-(trifluoromethoxy)benzoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 4-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)sulfonylmethyl]-1-[4-(trifluoromethoxy)benzoyl]piperidine-4-carboxylate (CID 69380948) is methyl 4-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)sulfonylmethyl]-1-[4-(trifluoromethoxy)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 4-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)sulfonylmethyl]-1-[4-(trifluoromethoxy)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 4-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)sulfonylmethyl]-1-[4-(trifluoromethoxy)benzoyl]piperidine-4-carboxylate is COC(=O)C1(CS(=O)(=O)C2CC(c3ccccc3)=CCN2)CCN(C(=O)c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of methyl 4-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)sulfonylmethyl]-1-[4-(trifluoromethoxy)benzoyl]piperidine-4-carboxylate?
The InChIKey is NXJVINHELYMNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O6S/c1-37-25(34)26(18-39(35,36)23-17-21(11-14-31-23)19-5-3-2-4-6-19)12-15-32(16-13-26)24(33)20-7-9-22(10-8-20)38-27(28,29)30/h2-11,23,31H,12-18H2,1H3.
What are the key properties of methyl 4-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)sulfonylmethyl]-1-[4-(trifluoromethoxy)benzoyl]piperidine-4-carboxylate?
methyl 4-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)sulfonylmethyl]-1-[4-(trifluoromethoxy)benzoyl]piperidine-4-carboxylate has a molecular weight of 566.60 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)sulfonylmethyl]-1-[4-(trifluoromethoxy)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 69380948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).