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

C30H26F3N3O2S — CID 66840782

IUPACphenyl-[4-[1-[3-phenyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCN(C2CN(C(=O)c3sc4cc(C(F)(F)F)ccc4c3-c3ccccc3)C2)CC1
InChIInChI=1S/C30H26F3N3O2S/c31-30(32,33)22-11-12-24-25(17-22)39-27(26(24)20-7-3-1-4-8-20)29(38)36-18-23(19-36)34-13-15-35(16-14-34)28(37)21-9-5-2-6-10-21/h1-12,17,23H,13-16,18-19H2
InChIKeyJCVUTPGWHQJZMV-UHFFFAOYSA-N
MW549.62 g/mol
LogP5.87
Rot. Bonds4

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

phenyl-[4-[1-[3-phenyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-1-yl]methanone (PubChem CID 66840782) has the molecular formula C30H26F3N3O2S and a molecular weight of 549.62 g/mol. Its IUPAC name is phenyl-[4-[1-[3-phenyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namephenyl-[4-[1-[3-phenyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-1-yl]methanone
PubChem CID66840782
Molecular FormulaC30H26F3N3O2S
Molecular Weight549.62 g/mol
Exact Mass549.17
IUPAC Namephenyl-[4-[1-[3-phenyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCN(C2CN(C(=O)c3sc4cc(C(F)(F)F)ccc4c3-c3ccccc3)C2)CC1
InChIInChI=1S/C30H26F3N3O2S/c31-30(32,33)22-11-12-24-25(17-22)39-27(26(24)20-7-3-1-4-8-20)29(38)36-18-23(19-36)34-13-15-35(16-14-34)28(37)21-9-5-2-6-10-21/h1-12,17,23H,13-16,18-19H2
InChIKeyJCVUTPGWHQJZMV-UHFFFAOYSA-N
XLogP5.87
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.62
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

phenyl-[4-[1-[3-[4-(trifluoromethyl)phenyl]benzoyl]azetidin-3-yl]piperazin-1-yl]methanone
CID 66839871
[3-chloro-6-(trifluoromethyl)-1-benzothiophen-2-yl]-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 86680280
[3-[4-[3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]azetidin-1-yl]-(1,3-thiazol-5-yl)methanone
CID 71231992
[6-phenyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840728
1-[4-[1-[4-(trifluoromethyl)benzoyl]azetidin-3-yl]piperazin-1-yl]ethanone
CID 84582681
[3-phenyl-5-(trifluoromethyl)phenyl]-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840649
[4-[1-(4-aminobenzoyl)azetidin-3-yl]piperazin-1-yl]-phenylmethanone
CID 59625892
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
2-[1-[1-[3-methyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one
CID 56924928
(4-cycloheptylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 113074934
(2,3-diphenyl-1H-indol-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840418
phenyl-[3-[4-(2-phenyl-3H-benzimidazole-5-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840430

Frequently Asked Questions

What is the IUPAC name of phenyl-[4-[1-[3-phenyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-1-yl]methanone?
The IUPAC name of phenyl-[4-[1-[3-phenyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-1-yl]methanone (CID 66840782) is phenyl-[4-[1-[3-phenyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-1-yl]methanone.
What is the SMILES notation for phenyl-[4-[1-[3-phenyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-1-yl]methanone?
The canonical SMILES for phenyl-[4-[1-[3-phenyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-1-yl]methanone is O=C(c1ccccc1)N1CCN(C2CN(C(=O)c3sc4cc(C(F)(F)F)ccc4c3-c3ccccc3)C2)CC1.
What is the InChIKey of phenyl-[4-[1-[3-phenyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-1-yl]methanone?
The InChIKey is JCVUTPGWHQJZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N3O2S/c31-30(32,33)22-11-12-24-25(17-22)39-27(26(24)20-7-3-1-4-8-20)29(38)36-18-23(19-36)34-13-15-35(16-14-34)28(37)21-9-5-2-6-10-21/h1-12,17,23H,13-16,18-19H2.
What are the key properties of phenyl-[4-[1-[3-phenyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-1-yl]methanone?
phenyl-[4-[1-[3-phenyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-1-yl]methanone has a molecular weight of 549.62 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-[1-[3-phenyl-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 66840782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).