(4-phenylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone

C25H23F3N2O2S — CID 11988514

IUPAC(4-phenylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone
SMILESO=C(c1cccc(CSc2cccc(OC(F)(F)F)c2)n1)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C25H23F3N2O2S/c26-25(27,28)32-21-9-5-10-22(16-21)33-17-20-8-4-11-23(29-20)24(31)30-14-12-19(13-15-30)18-6-2-1-3-7-18/h1-11,16,19H,12-15,17H2
InChIKeyNIKOQRFTCGPBCB-UHFFFAOYSA-N
MW472.53 g/mol
LogP6.29
Rot. Bonds6

About (4-phenylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone

(4-phenylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone (PubChem CID 11988514) has the molecular formula C25H23F3N2O2S and a molecular weight of 472.53 g/mol. Its IUPAC name is (4-phenylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name(4-phenylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone
PubChem CID11988514
Molecular FormulaC25H23F3N2O2S
Molecular Weight472.53 g/mol
Exact Mass472.14
IUPAC Name(4-phenylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone
SMILESO=C(c1cccc(CSc2cccc(OC(F)(F)F)c2)n1)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C25H23F3N2O2S/c26-25(27,28)32-21-9-5-10-22(16-21)33-17-20-8-4-11-23(29-20)24(31)30-14-12-19(13-15-30)18-6-2-1-3-7-18/h1-11,16,19H,12-15,17H2
InChIKeyNIKOQRFTCGPBCB-UHFFFAOYSA-N
XLogP6.29
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.53
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone?
The IUPAC name of (4-phenylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone (CID 11988514) is (4-phenylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone.
What is the SMILES notation for (4-phenylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone?
The canonical SMILES for (4-phenylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone is O=C(c1cccc(CSc2cccc(OC(F)(F)F)c2)n1)N1CCC(c2ccccc2)CC1.
What is the InChIKey of (4-phenylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone?
The InChIKey is NIKOQRFTCGPBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O2S/c26-25(27,28)32-21-9-5-10-22(16-21)33-17-20-8-4-11-23(29-20)24(31)30-14-12-19(13-15-30)18-6-2-1-3-7-18/h1-11,16,19H,12-15,17H2.
What are the key properties of (4-phenylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone?
(4-phenylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone has a molecular weight of 472.53 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperidin-1-yl)-[6-[[3-(trifluoromethoxy)phenyl]sulfanylmethyl]-2-pyridinyl]methanone is sourced from PubChem (CID 11988514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).