N-methyl-N-[(3R)-1-[(3R)-3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide

About N-methyl-N-[(3R)-1-[(3R)-3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide

N-methyl-N-[(3R)-1-[(3R)-3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 10053938) has the molecular formula C33H37F3N4O2 and a molecular weight of 578.68 g/mol. Its IUPAC name is N-methyl-N-[(3R)-1-[(3R)-3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name	N-methyl-N-[(3R)-1-[(3R)-3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID	10053938
Molecular Formula	C33H37F3N4O2
Molecular Weight	578.68 g/mol
Exact Mass	578.29
IUPAC Name	N-methyl-N-[(3R)-1-[(3R)-3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILES	CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@@H]1CCN(C(=O)N2CC[C@@H](NCCCc3ccccc3)C2)C1
InChI	InChI=1S/C33H37F3N4O2/c1-38(31(41)27-11-9-25(10-12-27)26-13-15-28(16-14-26)33(34,35)36)30-18-21-40(23-30)32(42)39-20-17-29(22-39)37-19-5-8-24-6-3-2-4-7-24/h2-4,6-7,9-16,29-30,37H,5,8,17-23H2,1H3/t29-,30-/m1/s1
InChIKey	RCKQSOSJWIPOPL-LOYHVIPDSA-N
XLogP	5.94
TPSA	55.89 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	8
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.68
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3R)-1-[(3R)-3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of N-methyl-N-[(3R)-1-[(3R)-3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide (CID 10053938) is N-methyl-N-[(3R)-1-[(3R)-3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for N-methyl-N-[(3R)-1-[(3R)-3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for N-methyl-N-[(3R)-1-[(3R)-3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide is CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@@H]1CCN(C(=O)N2CC[C@@H](NCCCc3ccccc3)C2)C1.

What is the InChIKey of N-methyl-N-[(3R)-1-[(3R)-3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide?

The InChIKey is RCKQSOSJWIPOPL-LOYHVIPDSA-N. The full InChI is InChI=1S/C33H37F3N4O2/c1-38(31(41)27-11-9-25(10-12-27)26-13-15-28(16-14-26)33(34,35)36)30-18-21-40(23-30)32(42)39-20-17-29(22-39)37-19-5-8-24-6-3-2-4-7-24/h2-4,6-7,9-16,29-30,37H,5,8,17-23H2,1H3/t29-,30-/m1/s1.

What are the key properties of N-methyl-N-[(3R)-1-[(3R)-3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide?

N-methyl-N-[(3R)-1-[(3R)-3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 578.68 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[(3R)-1-[(3R)-3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 10053938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).