2-[1-[1-[4-[5-(trifluoromethyl)thiophen-2-yl]benzoyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one

C26H22F3N3O2S — CID 56925271

IUPAC2-[1-[1-[4-[5-(trifluoromethyl)thiophen-2-yl]benzoyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one
SMILESO=C(c1ccc(-c2ccc(C(F)(F)F)s2)cc1)N1CC(N2CC(N3Cc4ccccc4C3=O)C2)C1
InChIInChI=1S/C26H22F3N3O2S/c27-26(28,29)23-10-9-22(35-23)16-5-7-17(8-6-16)24(33)31-12-19(13-31)30-14-20(15-30)32-11-18-3-1-2-4-21(18)25(32)34/h1-10,19-20H,11-15H2
InChIKeyMULBVLQEOVAYOP-UHFFFAOYSA-N
MW497.54 g/mol
LogP4.60
Rot. Bonds4

About 2-[1-[1-[4-[5-(trifluoromethyl)thiophen-2-yl]benzoyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one

2-[1-[1-[4-[5-(trifluoromethyl)thiophen-2-yl]benzoyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one (PubChem CID 56925271) has the molecular formula C26H22F3N3O2S and a molecular weight of 497.54 g/mol. Its IUPAC name is 2-[1-[1-[4-[5-(trifluoromethyl)thiophen-2-yl]benzoyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-[1-[4-[5-(trifluoromethyl)thiophen-2-yl]benzoyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one
PubChem CID56925271
Molecular FormulaC26H22F3N3O2S
Molecular Weight497.54 g/mol
Exact Mass497.14
IUPAC Name2-[1-[1-[4-[5-(trifluoromethyl)thiophen-2-yl]benzoyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one
SMILESO=C(c1ccc(-c2ccc(C(F)(F)F)s2)cc1)N1CC(N2CC(N3Cc4ccccc4C3=O)C2)C1
InChIInChI=1S/C26H22F3N3O2S/c27-26(28,29)23-10-9-22(35-23)16-5-7-17(8-6-16)24(33)31-12-19(13-31)30-14-20(15-30)32-11-18-3-1-2-4-21(18)25(32)34/h1-10,19-20H,11-15H2
InChIKeyMULBVLQEOVAYOP-UHFFFAOYSA-N
XLogP4.60
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[4-[5-(trifluoromethyl)thiophen-2-yl]benzoyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[1-[1-[4-[5-(trifluoromethyl)thiophen-2-yl]benzoyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one (CID 56925271) is 2-[1-[1-[4-[5-(trifluoromethyl)thiophen-2-yl]benzoyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-[1-[4-[5-(trifluoromethyl)thiophen-2-yl]benzoyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1-[1-[4-[5-(trifluoromethyl)thiophen-2-yl]benzoyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one is O=C(c1ccc(-c2ccc(C(F)(F)F)s2)cc1)N1CC(N2CC(N3Cc4ccccc4C3=O)C2)C1.
What is the InChIKey of 2-[1-[1-[4-[5-(trifluoromethyl)thiophen-2-yl]benzoyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one?
The InChIKey is MULBVLQEOVAYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O2S/c27-26(28,29)23-10-9-22(35-23)16-5-7-17(8-6-16)24(33)31-12-19(13-31)30-14-20(15-30)32-11-18-3-1-2-4-21(18)25(32)34/h1-10,19-20H,11-15H2.
What are the key properties of 2-[1-[1-[4-[5-(trifluoromethyl)thiophen-2-yl]benzoyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one?
2-[1-[1-[4-[5-(trifluoromethyl)thiophen-2-yl]benzoyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one has a molecular weight of 497.54 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[4-[5-(trifluoromethyl)thiophen-2-yl]benzoyl]azetidin-3-yl]azetidin-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 56925271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).