4-pyrimidin-2-yl-1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-2-one

C21H18F3N5O2S — CID 66823093

IUPAC4-pyrimidin-2-yl-1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-2-one
SMILESO=C(c1cc2ccc(C(F)(F)F)cc2s1)N1CC(N2CCN(c3ncccn3)CC2=O)C1
InChIInChI=1S/C21H18F3N5O2S/c22-21(23,24)14-3-2-13-8-17(32-16(13)9-14)19(31)28-10-15(11-28)29-7-6-27(12-18(29)30)20-25-4-1-5-26-20/h1-5,8-9,15H,6-7,10-12H2
InChIKeyNVSPDKNZFJKTTE-UHFFFAOYSA-N
MW461.47 g/mol
LogP2.88
Rot. Bonds3

About 4-pyrimidin-2-yl-1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-2-one

4-pyrimidin-2-yl-1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-2-one (PubChem CID 66823093) has the molecular formula C21H18F3N5O2S and a molecular weight of 461.47 g/mol. Its IUPAC name is 4-pyrimidin-2-yl-1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-2-one.

Molecular Properties

Compound Name4-pyrimidin-2-yl-1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-2-one
PubChem CID66823093
Molecular FormulaC21H18F3N5O2S
Molecular Weight461.47 g/mol
Exact Mass461.11
IUPAC Name4-pyrimidin-2-yl-1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-2-one
SMILESO=C(c1cc2ccc(C(F)(F)F)cc2s1)N1CC(N2CCN(c3ncccn3)CC2=O)C1
InChIInChI=1S/C21H18F3N5O2S/c22-21(23,24)14-3-2-13-8-17(32-16(13)9-14)19(31)28-10-15(11-28)29-7-6-27(12-18(29)30)20-25-4-1-5-26-20/h1-5,8-9,15H,6-7,10-12H2
InChIKeyNVSPDKNZFJKTTE-UHFFFAOYSA-N
XLogP2.88
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one
CID 56924834
1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-one
CID 66823529
N-methyl-N-[1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-1,3-thiazole-2-carboxamide
CID 56925105
[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]-[6-(trifluoromethyl)-1-benzothiophen-2-yl]methanone
CID 67290203
phenyl-[3-[[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone
CID 67512212
[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[5-(trifluoromethyl)-1-benzothiophen-2-yl]methanone
CID 66840836
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
CID 81105088
1-benzothiophen-2-yl-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 124892674
(9aR)-8-prop-2-enoyl-2-[4-(trifluoromethyl)phenyl]-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-one
CID 172543334
1-[4-[(4aR,5S)-3-pyrimidin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazin-1-yl]ethanone
CID 99730414
2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-5-(trifluoromethyl)-1,2-benzothiazol-3-one
CID 56989430
1-benzothiophen-2-yl-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403286

Frequently Asked Questions

What is the IUPAC name of 4-pyrimidin-2-yl-1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-2-one?
The IUPAC name of 4-pyrimidin-2-yl-1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-2-one (CID 66823093) is 4-pyrimidin-2-yl-1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-2-one.
What is the SMILES notation for 4-pyrimidin-2-yl-1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-2-one?
The canonical SMILES for 4-pyrimidin-2-yl-1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-2-one is O=C(c1cc2ccc(C(F)(F)F)cc2s1)N1CC(N2CCN(c3ncccn3)CC2=O)C1.
What is the InChIKey of 4-pyrimidin-2-yl-1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-2-one?
The InChIKey is NVSPDKNZFJKTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2S/c22-21(23,24)14-3-2-13-8-17(32-16(13)9-14)19(31)28-10-15(11-28)29-7-6-27(12-18(29)30)20-25-4-1-5-26-20/h1-5,8-9,15H,6-7,10-12H2.
What are the key properties of 4-pyrimidin-2-yl-1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-2-one?
4-pyrimidin-2-yl-1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-2-one has a molecular weight of 461.47 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrimidin-2-yl-1-[1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-2-one is sourced from PubChem (CID 66823093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).