[3-[4-[[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]piperazin-1-yl]azetidin-1-yl]-(1H-pyrrol-2-yl)methanone

C23H25F3N4OS — CID 71231965

IUPAC[3-[4-[[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]piperazin-1-yl]azetidin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCc1c(CN2CCN(C3CN(C(=O)c4ccc[nH]4)C3)CC2)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C23H25F3N4OS/c1-15-18-5-4-16(23(24,25)26)11-20(18)32-21(15)14-28-7-9-29(10-8-28)17-12-30(13-17)22(31)19-3-2-6-27-19/h2-6,11,17,27H,7-10,12-14H2,1H3
InChIKeyYOELPZIEQZWWPF-UHFFFAOYSA-N
MW462.54 g/mol
LogP4.20
Rot. Bonds4

About [3-[4-[[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]piperazin-1-yl]azetidin-1-yl]-(1H-pyrrol-2-yl)methanone

[3-[4-[[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]piperazin-1-yl]azetidin-1-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 71231965) has the molecular formula C23H25F3N4OS and a molecular weight of 462.54 g/mol. Its IUPAC name is [3-[4-[[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]piperazin-1-yl]azetidin-1-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[3-[4-[[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]piperazin-1-yl]azetidin-1-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID71231965
Molecular FormulaC23H25F3N4OS
Molecular Weight462.54 g/mol
Exact Mass462.17
IUPAC Name[3-[4-[[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]piperazin-1-yl]azetidin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCc1c(CN2CCN(C3CN(C(=O)c4ccc[nH]4)C3)CC2)sc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C23H25F3N4OS/c1-15-18-5-4-16(23(24,25)26)11-20(18)32-21(15)14-28-7-9-29(10-8-28)17-12-30(13-17)22(31)19-3-2-6-27-19/h2-6,11,17,27H,7-10,12-14H2,1H3
InChIKeyYOELPZIEQZWWPF-UHFFFAOYSA-N
XLogP4.20
TPSA42.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]piperazin-1-yl]azetidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [3-[4-[[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]piperazin-1-yl]azetidin-1-yl]-(1H-pyrrol-2-yl)methanone (CID 71231965) is [3-[4-[[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]piperazin-1-yl]azetidin-1-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [3-[4-[[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]piperazin-1-yl]azetidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [3-[4-[[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]piperazin-1-yl]azetidin-1-yl]-(1H-pyrrol-2-yl)methanone is Cc1c(CN2CCN(C3CN(C(=O)c4ccc[nH]4)C3)CC2)sc2cc(C(F)(F)F)ccc12.
What is the InChIKey of [3-[4-[[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]piperazin-1-yl]azetidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is YOELPZIEQZWWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4OS/c1-15-18-5-4-16(23(24,25)26)11-20(18)32-21(15)14-28-7-9-29(10-8-28)17-12-30(13-17)22(31)19-3-2-6-27-19/h2-6,11,17,27H,7-10,12-14H2,1H3.
What are the key properties of [3-[4-[[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]piperazin-1-yl]azetidin-1-yl]-(1H-pyrrol-2-yl)methanone?
[3-[4-[[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]piperazin-1-yl]azetidin-1-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 462.54 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]piperazin-1-yl]azetidin-1-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 71231965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).