[(2R,3S)-3-[4-hydroxy-4-(2-methoxyphenyl)-2-propylpiperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone

C36H41F6N3O5S — CID 154235658

IUPAC[(2R,3S)-3-[4-hydroxy-4-(2-methoxyphenyl)-2-propylpiperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCCCC1CC(O)(c2ccccc2OC)CCN1C(=O)[C@]1(Oc2csc(C(F)(F)F)c2)CCCN(C(=O)c2ncccc2C(F)(F)F)[C@@H]1CCC
InChIInChI=1S/C36H41F6N3O5S/c1-4-10-23-21-33(48,25-12-6-7-14-27(25)49-3)16-19-44(23)32(47)34(50-24-20-29(51-22-24)36(40,41)42)15-9-18-45(28(34)11-5-2)31(46)30-26(35(37,38)39)13-8-17-43-30/h6-8,12-14,17,20,22-23,28,48H,4-5,9-11,15-16,18-19,21H2,1-3H3/t23?,28-,33?,34+/m1/s1
InChIKeyMWYZUUPKKPLQDD-HRWVMJOUSA-N
MW741.80 g/mol
LogP8.09
Rot. Bonds10

About [(2R,3S)-3-[4-hydroxy-4-(2-methoxyphenyl)-2-propylpiperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone

[(2R,3S)-3-[4-hydroxy-4-(2-methoxyphenyl)-2-propylpiperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 154235658) has the molecular formula C36H41F6N3O5S and a molecular weight of 741.80 g/mol. Its IUPAC name is [(2R,3S)-3-[4-hydroxy-4-(2-methoxyphenyl)-2-propylpiperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(2R,3S)-3-[4-hydroxy-4-(2-methoxyphenyl)-2-propylpiperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID154235658
Molecular FormulaC36H41F6N3O5S
Molecular Weight741.80 g/mol
Exact Mass741.27
IUPAC Name[(2R,3S)-3-[4-hydroxy-4-(2-methoxyphenyl)-2-propylpiperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCCCC1CC(O)(c2ccccc2OC)CCN1C(=O)[C@]1(Oc2csc(C(F)(F)F)c2)CCCN(C(=O)c2ncccc2C(F)(F)F)[C@@H]1CCC
InChIInChI=1S/C36H41F6N3O5S/c1-4-10-23-21-33(48,25-12-6-7-14-27(25)49-3)16-19-44(23)32(47)34(50-24-20-29(51-22-24)36(40,41)42)15-9-18-45(28(34)11-5-2)31(46)30-26(35(37,38)39)13-8-17-43-30/h6-8,12-14,17,20,22-23,28,48H,4-5,9-11,15-16,18-19,21H2,1-3H3/t23?,28-,33?,34+/m1/s1
InChIKeyMWYZUUPKKPLQDD-HRWVMJOUSA-N
XLogP8.09
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.80
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R,3S)-3-[4-hydroxy-4-(2-methoxyphenyl)-2-propylpiperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone with MolForge

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Related Compounds

trans-(1S,3R)-3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-1-methylcyclopentane-1-carboxylic acid
CID 87273605
6-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-5-carboxylic acid
CID 71610640
6-[4-phenyl-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]hexan-2-one
CID 88854500
4-(2-methoxyphenyl)-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carboxylic acid
CID 75951918
1-[3-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid
CID 88854620
3-[(1S)-6-fluoro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanoic acid
CID 71611446
2-[6-bromo-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 71610633
3-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylpropanoic acid
CID 155066486
4-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-1-phenylethoxy]butanoic acid
CID 174993026
[(2R,3S)-3-[4-[2-(4,4-dihydroxy-3-methylbutoxy)phenyl]-4-hydroxypiperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 155066312
4-[(3S)-6-chloro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]-1-methylsulfonylbutan-2-one
CID 149410357
(3R)-6-bromo-2-[(2R)-2-butyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 162543358

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[4-hydroxy-4-(2-methoxyphenyl)-2-propylpiperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of [(2R,3S)-3-[4-hydroxy-4-(2-methoxyphenyl)-2-propylpiperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone (CID 154235658) is [(2R,3S)-3-[4-hydroxy-4-(2-methoxyphenyl)-2-propylpiperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for [(2R,3S)-3-[4-hydroxy-4-(2-methoxyphenyl)-2-propylpiperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for [(2R,3S)-3-[4-hydroxy-4-(2-methoxyphenyl)-2-propylpiperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone is CCCC1CC(O)(c2ccccc2OC)CCN1C(=O)[C@]1(Oc2csc(C(F)(F)F)c2)CCCN(C(=O)c2ncccc2C(F)(F)F)[C@@H]1CCC.
What is the InChIKey of [(2R,3S)-3-[4-hydroxy-4-(2-methoxyphenyl)-2-propylpiperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is MWYZUUPKKPLQDD-HRWVMJOUSA-N. The full InChI is InChI=1S/C36H41F6N3O5S/c1-4-10-23-21-33(48,25-12-6-7-14-27(25)49-3)16-19-44(23)32(47)34(50-24-20-29(51-22-24)36(40,41)42)15-9-18-45(28(34)11-5-2)31(46)30-26(35(37,38)39)13-8-17-43-30/h6-8,12-14,17,20,22-23,28,48H,4-5,9-11,15-16,18-19,21H2,1-3H3/t23?,28-,33?,34+/m1/s1.
What are the key properties of [(2R,3S)-3-[4-hydroxy-4-(2-methoxyphenyl)-2-propylpiperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone?
[(2R,3S)-3-[4-hydroxy-4-(2-methoxyphenyl)-2-propylpiperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 741.80 g/mol, XLogP of 8.09, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[4-hydroxy-4-(2-methoxyphenyl)-2-propylpiperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 154235658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).