2-phenylsulfanyl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

C20H27F3N2O3S — CID 154885884

IUPAC2-phenylsulfanyl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CSc1ccccc1)N1CCCC(CN2CCCC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2OS.C2HF3O2/c21-18(15-22-17-8-2-1-3-9-17)20-12-6-7-16(14-20)13-19-10-4-5-11-19;3-2(4,5)1(6)7/h1-3,8-9,16H,4-7,10-15H2;(H,6,7)
InChIKeyKGXUVHBUPQVZRQ-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.75
Rot. Bonds5

About 2-phenylsulfanyl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

2-phenylsulfanyl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 154885884) has the molecular formula C20H27F3N2O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 2-phenylsulfanyl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-phenylsulfanyl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID154885884
Molecular FormulaC20H27F3N2O3S
Molecular Weight432.51 g/mol
Exact Mass432.17
IUPAC Name2-phenylsulfanyl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CSc1ccccc1)N1CCCC(CN2CCCC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2OS.C2HF3O2/c21-18(15-22-17-8-2-1-3-9-17)20-12-6-7-16(14-20)13-19-10-4-5-11-19;3-2(4,5)1(6)7/h1-3,8-9,16H,4-7,10-15H2;(H,6,7)
InChIKeyKGXUVHBUPQVZRQ-UHFFFAOYSA-N
XLogP3.75
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-pyridin-4-yl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 154892912
1-[(3S)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylethanone;hydrochloride
CID 119934344
1-(2-phenylsulfanylacetyl)piperidine-3-sulfonamide
CID 79001409
1-[3-(morpholine-4-carbonyl)piperidin-1-yl]-2-phenylsulfanylethanone
CID 75838690
cyclopropyl-[3-(phenylsulfanylmethyl)piperidin-1-yl]methanone
CID 110672442
2-[1-[2-(4-bromophenyl)sulfanylacetyl]piperidin-3-yl]acetic acid
CID 62690236
1-[3-(2-hydroxyethyl)piperidin-1-yl]-3-phenylsulfanylpropan-1-one
CID 62357288
1-[3-(phenylsulfanylmethyl)piperidin-1-yl]ethanone
CID 110672438
2-phenylsulfanyl-1-(3-propoxypiperidin-1-yl)ethanone
CID 91786439
1-(3-aminopiperidin-1-yl)-2-(4-chlorophenyl)sulfanylethanone
CID 119379820
1-[(3S)-3-phenylpiperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 95207742
2-hydroxy-1-[3-(morpholin-4-ylmethyl)piperidin-1-yl]-2-phenylethanone
CID 111464634

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-phenylsulfanyl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 154885884) is 2-phenylsulfanyl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-phenylsulfanyl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-phenylsulfanyl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is O=C(CSc1ccccc1)N1CCCC(CN2CCCC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-phenylsulfanyl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is KGXUVHBUPQVZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2OS.C2HF3O2/c21-18(15-22-17-8-2-1-3-9-17)20-12-6-7-16(14-20)13-19-10-4-5-11-19;3-2(4,5)1(6)7/h1-3,8-9,16H,4-7,10-15H2;(H,6,7).
What are the key properties of 2-phenylsulfanyl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
2-phenylsulfanyl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 432.51 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154885884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).