N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-[[(dimethylamino)methyl-ethylamino]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide

About N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-[[(dimethylamino)methyl-ethylamino]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide

N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-[[(dimethylamino)methyl-ethylamino]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide (PubChem CID 11319295) has the molecular formula C29H37F7N4O and a molecular weight of 590.63 g/mol. Its IUPAC name is N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-[[(dimethylamino)methyl-ethylamino]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name	N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-[[(dimethylamino)methyl-ethylamino]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide
PubChem CID	11319295
Molecular Formula	C29H37F7N4O
Molecular Weight	590.63 g/mol
Exact Mass	590.29
IUPAC Name	N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-[[(dimethylamino)methyl-ethylamino]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide
SMILES	CCN(CC1CCN(C(=O)N(C)C(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccc(F)cc1C)CN(C)C
InChI	InChI=1S/C29H37F7N4O/c1-7-39(17-37(4)5)16-20-10-11-40(26(20)25-9-8-24(30)12-18(25)2)27(41)38(6)19(3)21-13-22(28(31,32)33)15-23(14-21)29(34,35)36/h8-9,12-15,19-20,26H,7,10-11,16-17H2,1-6H3
InChIKey	WLNLWTXKWHNNLT-UHFFFAOYSA-N
XLogP	7.19
TPSA	30.03 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	8
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.63
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-[[(dimethylamino)methyl-ethylamino]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide?

The IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-[[(dimethylamino)methyl-ethylamino]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide (CID 11319295) is N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-[[(dimethylamino)methyl-ethylamino]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide.

What is the SMILES notation for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-[[(dimethylamino)methyl-ethylamino]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide?

The canonical SMILES for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-[[(dimethylamino)methyl-ethylamino]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide is CCN(CC1CCN(C(=O)N(C)C(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccc(F)cc1C)CN(C)C.

What is the InChIKey of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-[[(dimethylamino)methyl-ethylamino]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide?

The InChIKey is WLNLWTXKWHNNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F7N4O/c1-7-39(17-37(4)5)16-20-10-11-40(26(20)25-9-8-24(30)12-18(25)2)27(41)38(6)19(3)21-13-22(28(31,32)33)15-23(14-21)29(34,35)36/h8-9,12-15,19-20,26H,7,10-11,16-17H2,1-6H3.

What are the key properties of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-[[(dimethylamino)methyl-ethylamino]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide?

N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-[[(dimethylamino)methyl-ethylamino]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide has a molecular weight of 590.63 g/mol, XLogP of 7.19, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-[[(dimethylamino)methyl-ethylamino]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 11319295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).