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

C33H37F3N4O2 — CID 10053937

IUPACN-methyl-N-[(3S)-1-[(3S)-3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESCN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@H](NCCCc3ccccc3)C2)C1
InChIInChI=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-/m0/s1
InChIKeyRCKQSOSJWIPOPL-KYJUHHDHSA-N
MW578.68 g/mol
LogP5.94
Rot. Bonds8

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

N-methyl-N-[(3S)-1-[(3S)-3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 10053937) has the molecular formula C33H37F3N4O2 and a molecular weight of 578.68 g/mol. Its IUPAC name is N-methyl-N-[(3S)-1-[(3S)-3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-methyl-N-[(3S)-1-[(3S)-3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID10053937
Molecular FormulaC33H37F3N4O2
Molecular Weight578.68 g/mol
Exact Mass578.29
IUPAC NameN-methyl-N-[(3S)-1-[(3S)-3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESCN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@H](NCCCc3ccccc3)C2)C1
InChIInChI=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-/m0/s1
InChIKeyRCKQSOSJWIPOPL-KYJUHHDHSA-N
XLogP5.94
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.68
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3S)-1-[(3S)-3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-methyl-N-[(3S)-1-[(3S)-3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide (CID 10053937) is N-methyl-N-[(3S)-1-[(3S)-3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-methyl-N-[(3S)-1-[(3S)-3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-methyl-N-[(3S)-1-[(3S)-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-[(3S)-1-[(3S)-3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is RCKQSOSJWIPOPL-KYJUHHDHSA-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-/m0/s1.
What are the key properties of N-methyl-N-[(3S)-1-[(3S)-3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide?
N-methyl-N-[(3S)-1-[(3S)-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-[(3S)-1-[(3S)-3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-4-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 10053937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).