[2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone

C22H22F5N3O3S — CID 118013280

IUPAC[2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1c1ccc(F)c(F)c1
InChIInChI=1S/C22H22F5N3O3S/c23-17-3-1-15(11-18(17)24)19-13-29(20-4-2-16(12-28-20)22(25,26)27)7-8-30(19)21(31)14-5-9-34(32,33)10-6-14/h1-4,11-12,14,19H,5-10,13H2
InChIKeyHTTPNQWEQGJZNW-UHFFFAOYSA-N
MW503.49 g/mol
LogP3.59
Rot. Bonds3

About [2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone

[2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone (PubChem CID 118013280) has the molecular formula C22H22F5N3O3S and a molecular weight of 503.49 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
PubChem CID118013280
Molecular FormulaC22H22F5N3O3S
Molecular Weight503.49 g/mol
Exact Mass503.13
IUPAC Name[2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1c1ccc(F)c(F)c1
InChIInChI=1S/C22H22F5N3O3S/c23-17-3-1-15(11-18(17)24)19-13-29(20-4-2-16(12-28-20)22(25,26)27)7-8-30(19)21(31)14-5-9-34(32,33)10-6-14/h1-4,11-12,14,19H,5-10,13H2
InChIKeyHTTPNQWEQGJZNW-UHFFFAOYSA-N
XLogP3.59
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.49
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The IUPAC name of [2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone (CID 118013280) is [2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone.
What is the SMILES notation for [2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The canonical SMILES for [2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone is O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1c1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The InChIKey is HTTPNQWEQGJZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F5N3O3S/c23-17-3-1-15(11-18(17)24)19-13-29(20-4-2-16(12-28-20)22(25,26)27)7-8-30(19)21(31)14-5-9-34(32,33)10-6-14/h1-4,11-12,14,19H,5-10,13H2.
What are the key properties of [2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
[2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone has a molecular weight of 503.49 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 118013280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).