[(2R,3S)-3-(4-phenylsulfanylpiperidine-1-carbonyl)-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

C34H35F6N3O3S — CID 127046265

IUPAC[(2R,3S)-3-(4-phenylsulfanylpiperidine-1-carbonyl)-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Sc2ccccc2)CC1
InChIInChI=1S/C34H35F6N3O3S/c1-2-7-29-32(46-24-12-10-23(11-13-24)33(35,36)37,31(45)42-20-15-26(16-21-42)47-25-8-4-3-5-9-25)17-6-19-43(29)30(44)27-22-41-18-14-28(27)34(38,39)40/h3-5,8-14,18,22,26,29H,2,6-7,15-17,19-21H2,1H3/t29-,32+/m1/s1
InChIKeyTYHYQFBEKDBSDL-PPTMTGTBSA-N
MW679.73 g/mol
LogP8.12
Rot. Bonds8

About [(2R,3S)-3-(4-phenylsulfanylpiperidine-1-carbonyl)-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

[(2R,3S)-3-(4-phenylsulfanylpiperidine-1-carbonyl)-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 127046265) has the molecular formula C34H35F6N3O3S and a molecular weight of 679.73 g/mol. Its IUPAC name is [(2R,3S)-3-(4-phenylsulfanylpiperidine-1-carbonyl)-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(2R,3S)-3-(4-phenylsulfanylpiperidine-1-carbonyl)-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID127046265
Molecular FormulaC34H35F6N3O3S
Molecular Weight679.73 g/mol
Exact Mass679.23
IUPAC Name[(2R,3S)-3-(4-phenylsulfanylpiperidine-1-carbonyl)-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Sc2ccccc2)CC1
InChIInChI=1S/C34H35F6N3O3S/c1-2-7-29-32(46-24-12-10-23(11-13-24)33(35,36)37,31(45)42-20-15-26(16-21-42)47-25-8-4-3-5-9-25)17-6-19-43(29)30(44)27-22-41-18-14-28(27)34(38,39)40/h3-5,8-14,18,22,26,29H,2,6-7,15-17,19-21H2,1H3/t29-,32+/m1/s1
InChIKeyTYHYQFBEKDBSDL-PPTMTGTBSA-N
XLogP8.12
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.73
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-(4-phenylsulfanylpiperidine-1-carbonyl)-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [(2R,3S)-3-(4-phenylsulfanylpiperidine-1-carbonyl)-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 127046265) is [(2R,3S)-3-(4-phenylsulfanylpiperidine-1-carbonyl)-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [(2R,3S)-3-(4-phenylsulfanylpiperidine-1-carbonyl)-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [(2R,3S)-3-(4-phenylsulfanylpiperidine-1-carbonyl)-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Sc2ccccc2)CC1.
What is the InChIKey of [(2R,3S)-3-(4-phenylsulfanylpiperidine-1-carbonyl)-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is TYHYQFBEKDBSDL-PPTMTGTBSA-N. The full InChI is InChI=1S/C34H35F6N3O3S/c1-2-7-29-32(46-24-12-10-23(11-13-24)33(35,36)37,31(45)42-20-15-26(16-21-42)47-25-8-4-3-5-9-25)17-6-19-43(29)30(44)27-22-41-18-14-28(27)34(38,39)40/h3-5,8-14,18,22,26,29H,2,6-7,15-17,19-21H2,1H3/t29-,32+/m1/s1.
What are the key properties of [(2R,3S)-3-(4-phenylsulfanylpiperidine-1-carbonyl)-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
[(2R,3S)-3-(4-phenylsulfanylpiperidine-1-carbonyl)-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 679.73 g/mol, XLogP of 8.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-(4-phenylsulfanylpiperidine-1-carbonyl)-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 127046265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).