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

C31H32F6N4O3S2 — CID 24966616

IUPAC[(2R,3S)-2-propyl-3-(4-pyridin-4-ylsulfanylpiperidine-1-carbonyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(Sc2ccncc2)CC1
InChIInChI=1S/C31H32F6N4O3S2/c1-2-4-25-29(44-20-17-26(45-19-20)31(35,36)37,28(43)40-15-8-22(9-16-40)46-21-5-11-38-12-6-21)10-3-14-41(25)27(42)23-18-39-13-7-24(23)30(32,33)34/h5-7,11-13,17-19,22,25H,2-4,8-10,14-16H2,1H3/t25-,29+/m1/s1
InChIKeyWZFIYISAGQOWBS-IRPSRAIASA-N
MW686.74 g/mol
LogP7.58
Rot. Bonds8

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

[(2R,3S)-2-propyl-3-(4-pyridin-4-ylsulfanylpiperidine-1-carbonyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 24966616) has the molecular formula C31H32F6N4O3S2 and a molecular weight of 686.74 g/mol. Its IUPAC name is [(2R,3S)-2-propyl-3-(4-pyridin-4-ylsulfanylpiperidine-1-carbonyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(2R,3S)-2-propyl-3-(4-pyridin-4-ylsulfanylpiperidine-1-carbonyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID24966616
Molecular FormulaC31H32F6N4O3S2
Molecular Weight686.74 g/mol
Exact Mass686.18
IUPAC Name[(2R,3S)-2-propyl-3-(4-pyridin-4-ylsulfanylpiperidine-1-carbonyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(Sc2ccncc2)CC1
InChIInChI=1S/C31H32F6N4O3S2/c1-2-4-25-29(44-20-17-26(45-19-20)31(35,36)37,28(43)40-15-8-22(9-16-40)46-21-5-11-38-12-6-21)10-3-14-41(25)27(42)23-18-39-13-7-24(23)30(32,33)34/h5-7,11-13,17-19,22,25H,2-4,8-10,14-16H2,1H3/t25-,29+/m1/s1
InChIKeyWZFIYISAGQOWBS-IRPSRAIASA-N
XLogP7.58
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.74
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-propyl-3-(4-pyridin-4-ylsulfanylpiperidine-1-carbonyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [(2R,3S)-2-propyl-3-(4-pyridin-4-ylsulfanylpiperidine-1-carbonyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 24966616) is [(2R,3S)-2-propyl-3-(4-pyridin-4-ylsulfanylpiperidine-1-carbonyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [(2R,3S)-2-propyl-3-(4-pyridin-4-ylsulfanylpiperidine-1-carbonyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [(2R,3S)-2-propyl-3-(4-pyridin-4-ylsulfanylpiperidine-1-carbonyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(Sc2ccncc2)CC1.
What is the InChIKey of [(2R,3S)-2-propyl-3-(4-pyridin-4-ylsulfanylpiperidine-1-carbonyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is WZFIYISAGQOWBS-IRPSRAIASA-N. The full InChI is InChI=1S/C31H32F6N4O3S2/c1-2-4-25-29(44-20-17-26(45-19-20)31(35,36)37,28(43)40-15-8-22(9-16-40)46-21-5-11-38-12-6-21)10-3-14-41(25)27(42)23-18-39-13-7-24(23)30(32,33)34/h5-7,11-13,17-19,22,25H,2-4,8-10,14-16H2,1H3/t25-,29+/m1/s1.
What are the key properties of [(2R,3S)-2-propyl-3-(4-pyridin-4-ylsulfanylpiperidine-1-carbonyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
[(2R,3S)-2-propyl-3-(4-pyridin-4-ylsulfanylpiperidine-1-carbonyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 686.74 g/mol, XLogP of 7.58, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-propyl-3-(4-pyridin-4-ylsulfanylpiperidine-1-carbonyl)-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 24966616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).