1-[5-[(5-chlorothiophen-2-yl)methoxy]-3-[1-(morpholine-4-carbonyl)-2-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one

C22H27ClF3N5O4S — CID 140736743

About 1-[5-[(5-chlorothiophen-2-yl)methoxy]-3-[1-(morpholine-4-carbonyl)-2-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one

1-[5-[(5-chlorothiophen-2-yl)methoxy]-3-[1-(morpholine-4-carbonyl)-2-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 140736743) has the molecular formula C22H27ClF3N5O4S and a molecular weight of 550.00 g/mol. Its IUPAC name is 1-[5-[(5-chlorothiophen-2-yl)methoxy]-3-[1-(morpholine-4-carbonyl)-2-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

• Compound Name: 1-[5-[(5-chlorothiophen-2-yl)methoxy]-3-[1-(morpholine-4-carbonyl)-2-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one
• PubChem CID: 140736743
• Molecular Formula: C22H27ClF3N5O4S
• Molecular Weight: 550.00 g/mol
• Exact Mass: 549.14
• IUPAC Name: 1-[5-[(5-chlorothiophen-2-yl)methoxy]-3-[1-(morpholine-4-carbonyl)-2-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one
• SMILES: CC(C)(C)C(=O)n1nc(C2CCN(C(=O)N3CCOCC3)C2C(F)(F)F)nc1OCc1ccc(Cl)s1
• InChI: InChI=1S/C22H27ClF3N5O4S/c1-21(2,3)18(32)31-19(35-12-13-4-5-15(23)36-13)27-17(28-31)14-6-7-30(16(14)22(24,25)26)20(33)29-8-10-34-11-9-29/h4-5,14,16H,6-12H2,1-3H3
• InChIKey: CRYPAFCXTCBFND-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 89.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.00
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-chlorothiophen-2-yl)methoxy]-3-[1-(morpholine-4-carbonyl)-2-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one?

The IUPAC name of 1-[5-[(5-chlorothiophen-2-yl)methoxy]-3-[1-(morpholine-4-carbonyl)-2-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one (CID 140736743) is 1-[5-[(5-chlorothiophen-2-yl)methoxy]-3-[1-(morpholine-4-carbonyl)-2-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one.

What is the SMILES notation for 1-[5-[(5-chlorothiophen-2-yl)methoxy]-3-[1-(morpholine-4-carbonyl)-2-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one?

The canonical SMILES for 1-[5-[(5-chlorothiophen-2-yl)methoxy]-3-[1-(morpholine-4-carbonyl)-2-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)n1nc(C2CCN(C(=O)N3CCOCC3)C2C(F)(F)F)nc1OCc1ccc(Cl)s1.

What is the InChIKey of 1-[5-[(5-chlorothiophen-2-yl)methoxy]-3-[1-(morpholine-4-carbonyl)-2-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one?

The InChIKey is CRYPAFCXTCBFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClF3N5O4S/c1-21(2,3)18(32)31-19(35-12-13-4-5-15(23)36-13)27-17(28-31)14-6-7-30(16(14)22(24,25)26)20(33)29-8-10-34-11-9-29/h4-5,14,16H,6-12H2,1-3H3.

What are the key properties of 1-[5-[(5-chlorothiophen-2-yl)methoxy]-3-[1-(morpholine-4-carbonyl)-2-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one?

1-[5-[(5-chlorothiophen-2-yl)methoxy]-3-[1-(morpholine-4-carbonyl)-2-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 550.00 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(5-chlorothiophen-2-yl)methoxy]-3-[1-(morpholine-4-carbonyl)-2-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 140736743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).