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

C21H21F5N4O3S — CID 118013246

IUPAC[(2S)-2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C(F)(F)F)cn2)C[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C21H21F5N4O3S/c22-16-2-1-14(9-17(16)23)18-12-29(20-27-10-15(11-28-20)21(24,25)26)5-6-30(18)19(31)13-3-7-34(32,33)8-4-13/h1-2,9-11,13,18H,3-8,12H2/t18-/m1/s1
InChIKeyZVTJHJJNZORWDN-GOSISDBHSA-N
MW504.48 g/mol
LogP2.99
Rot. Bonds3

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

[(2S)-2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone (PubChem CID 118013246) has the molecular formula C21H21F5N4O3S and a molecular weight of 504.48 g/mol. Its IUPAC name is [(2S)-2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
PubChem CID118013246
Molecular FormulaC21H21F5N4O3S
Molecular Weight504.48 g/mol
Exact Mass504.13
IUPAC Name[(2S)-2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C(F)(F)F)cn2)C[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C21H21F5N4O3S/c22-16-2-1-14(9-17(16)23)18-12-29(20-27-10-15(11-28-20)21(24,25)26)5-6-30(18)19(31)13-3-7-34(32,33)8-4-13/h1-2,9-11,13,18H,3-8,12H2/t18-/m1/s1
InChIKeyZVTJHJJNZORWDN-GOSISDBHSA-N
XLogP2.99
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.48
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The IUPAC name of [(2S)-2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone (CID 118013246) is [(2S)-2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone.
What is the SMILES notation for [(2S)-2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The canonical SMILES for [(2S)-2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone is O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ncc(C(F)(F)F)cn2)C[C@@H]1c1ccc(F)c(F)c1.
What is the InChIKey of [(2S)-2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The InChIKey is ZVTJHJJNZORWDN-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21F5N4O3S/c22-16-2-1-14(9-17(16)23)18-12-29(20-27-10-15(11-28-20)21(24,25)26)5-6-30(18)19(31)13-3-7-34(32,33)8-4-13/h1-2,9-11,13,18H,3-8,12H2/t18-/m1/s1.
What are the key properties of [(2S)-2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
[(2S)-2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone has a molecular weight of 504.48 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 118013246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).