(1-pyridin-3-ylsulfonylpiperidin-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C22H25F3N4O3S — CID 15994331

IUPAC(1-pyridin-3-ylsulfonylpiperidin-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H25F3N4O3S/c23-22(24,25)18-3-1-4-19(15-18)27-11-13-28(14-12-27)21(30)17-6-9-29(10-7-17)33(31,32)20-5-2-8-26-16-20/h1-5,8,15-17H,6-7,9-14H2
InChIKeyAJHHMPWVCPFJQU-UHFFFAOYSA-N
MW482.53 g/mol
LogP2.85
Rot. Bonds4

About (1-pyridin-3-ylsulfonylpiperidin-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

(1-pyridin-3-ylsulfonylpiperidin-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 15994331) has the molecular formula C22H25F3N4O3S and a molecular weight of 482.53 g/mol. Its IUPAC name is (1-pyridin-3-ylsulfonylpiperidin-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-pyridin-3-ylsulfonylpiperidin-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID15994331
Molecular FormulaC22H25F3N4O3S
Molecular Weight482.53 g/mol
Exact Mass482.16
IUPAC Name(1-pyridin-3-ylsulfonylpiperidin-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H25F3N4O3S/c23-22(24,25)18-3-1-4-19(15-18)27-11-13-28(14-12-27)21(30)17-6-9-29(10-7-17)33(31,32)20-5-2-8-26-16-20/h1-5,8,15-17H,6-7,9-14H2
InChIKeyAJHHMPWVCPFJQU-UHFFFAOYSA-N
XLogP2.85
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-pyridin-3-ylsulfonylpiperidin-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of (1-pyridin-3-ylsulfonylpiperidin-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 15994331) is (1-pyridin-3-ylsulfonylpiperidin-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (1-pyridin-3-ylsulfonylpiperidin-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for (1-pyridin-3-ylsulfonylpiperidin-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(C1CCN(S(=O)(=O)c2cccnc2)CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (1-pyridin-3-ylsulfonylpiperidin-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is AJHHMPWVCPFJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O3S/c23-22(24,25)18-3-1-4-19(15-18)27-11-13-28(14-12-27)21(30)17-6-9-29(10-7-17)33(31,32)20-5-2-8-26-16-20/h1-5,8,15-17H,6-7,9-14H2.
What are the key properties of (1-pyridin-3-ylsulfonylpiperidin-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
(1-pyridin-3-ylsulfonylpiperidin-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 482.53 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-pyridin-3-ylsulfonylpiperidin-4-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 15994331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).