2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide

C29H33F6N3O3 — CID 72575742

About 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide (PubChem CID 72575742) has the molecular formula C29H33F6N3O3 and a molecular weight of 585.59 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide
• PubChem CID: 72575742
• Molecular Formula: C29H33F6N3O3
• Molecular Weight: 585.59 g/mol
• Exact Mass: 585.24
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide
• SMILES: Cc1ccccc1C1CN(C(=O)N2CCOCC2)CC1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H33F6N3O3/c1-18-7-5-6-8-22(18)23-16-38(26(40)37-9-11-41-12-10-37)17-24(23)36(4)25(39)27(2,3)19-13-20(28(30,31)32)15-21(14-19)29(33,34)35/h5-8,13-15,23-24H,9-12,16-17H2,1-4H3
• InChIKey: ZOAGPNMMGIVHST-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 53.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.59
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide (CID 72575742) is 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide is Cc1ccccc1C1CN(C(=O)N2CCOCC2)CC1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide?

The InChIKey is ZOAGPNMMGIVHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F6N3O3/c1-18-7-5-6-8-22(18)23-16-38(26(40)37-9-11-41-12-10-37)17-24(23)36(4)25(39)27(2,3)19-13-20(28(30,31)32)15-21(14-19)29(33,34)35/h5-8,13-15,23-24H,9-12,16-17H2,1-4H3.

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide?

2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide has a molecular weight of 585.59 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-1-(morpholine-4-carbonyl)pyrrolidin-3-yl]propanamide is sourced from PubChem (CID 72575742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).