[3-chloro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-(3-piperazin-1-ylazetidin-1-yl)methanone

C17H17ClF3N3OS — CID 86680280

IUPAC[3-chloro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-(3-piperazin-1-ylazetidin-1-yl)methanone
SMILESO=C(c1sc2cc(C(F)(F)F)ccc2c1Cl)N1CC(N2CCNCC2)C1
InChIInChI=1S/C17H17ClF3N3OS/c18-14-12-2-1-10(17(19,20)21)7-13(12)26-15(14)16(25)24-8-11(9-24)23-5-3-22-4-6-23/h1-2,7,11,22H,3-6,8-9H2
InChIKeyQHQDOILOCBTKMI-UHFFFAOYSA-N
MW403.86 g/mol
LogP3.30
Rot. Bonds2

About [3-chloro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-(3-piperazin-1-ylazetidin-1-yl)methanone

[3-chloro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-(3-piperazin-1-ylazetidin-1-yl)methanone (PubChem CID 86680280) has the molecular formula C17H17ClF3N3OS and a molecular weight of 403.86 g/mol. Its IUPAC name is [3-chloro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-(3-piperazin-1-ylazetidin-1-yl)methanone.

Molecular Properties

Compound Name[3-chloro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-(3-piperazin-1-ylazetidin-1-yl)methanone
PubChem CID86680280
Molecular FormulaC17H17ClF3N3OS
Molecular Weight403.86 g/mol
Exact Mass403.07
IUPAC Name[3-chloro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-(3-piperazin-1-ylazetidin-1-yl)methanone
SMILESO=C(c1sc2cc(C(F)(F)F)ccc2c1Cl)N1CC(N2CCNCC2)C1
InChIInChI=1S/C17H17ClF3N3OS/c18-14-12-2-1-10(17(19,20)21)7-13(12)26-15(14)16(25)24-8-11(9-24)23-5-3-22-4-6-23/h1-2,7,11,22H,3-6,8-9H2
InChIKeyQHQDOILOCBTKMI-UHFFFAOYSA-N
XLogP3.30
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]-4-(1,3-thiazole-2-carbonyl)-1,4-diazepan-5-one
CID 56948078
[4-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]-2-(trifluoromethyl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 90339812
(2S)-4-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]morpholine-2-carboxamide
CID 95097380
phenyl-[4-[1-[3-phenyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-1-yl]methanone
CID 66840782
(6-tert-butyl-3-chloro-1-benzothiophen-2-yl)-pyrrolidin-1-ylmethanone
CID 34258379
[3-[4-[3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]azetidin-1-yl]-(1,3-thiazol-5-yl)methanone
CID 71231992
(3-piperazin-1-ylpyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120995892
3-chloro-N-(1-cyclopropylethyl)-6-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 71897463
[3-[4-[[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]piperazin-1-yl]azetidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 71231965
azepan-1-yl-(3-chloro-6-fluoro-1-benzothiophen-2-yl)methanone
CID 2426410
2-[1-[1-[3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one
CID 56924928
[6-chloro-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66841152

Frequently Asked Questions

What is the IUPAC name of [3-chloro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-(3-piperazin-1-ylazetidin-1-yl)methanone?
The IUPAC name of [3-chloro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-(3-piperazin-1-ylazetidin-1-yl)methanone (CID 86680280) is [3-chloro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-(3-piperazin-1-ylazetidin-1-yl)methanone.
What is the SMILES notation for [3-chloro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-(3-piperazin-1-ylazetidin-1-yl)methanone?
The canonical SMILES for [3-chloro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-(3-piperazin-1-ylazetidin-1-yl)methanone is O=C(c1sc2cc(C(F)(F)F)ccc2c1Cl)N1CC(N2CCNCC2)C1.
What is the InChIKey of [3-chloro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-(3-piperazin-1-ylazetidin-1-yl)methanone?
The InChIKey is QHQDOILOCBTKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3OS/c18-14-12-2-1-10(17(19,20)21)7-13(12)26-15(14)16(25)24-8-11(9-24)23-5-3-22-4-6-23/h1-2,7,11,22H,3-6,8-9H2.
What are the key properties of [3-chloro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-(3-piperazin-1-ylazetidin-1-yl)methanone?
[3-chloro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-(3-piperazin-1-ylazetidin-1-yl)methanone has a molecular weight of 403.86 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-(3-piperazin-1-ylazetidin-1-yl)methanone is sourced from PubChem (CID 86680280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).