3,4-dichloro-N-[(3S)-1-[[4-[3-(dimethylamino)propoxy]naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid

C29H32Cl2F3N3O4 — CID 44534471

IUPAC3,4-dichloro-N-[(3S)-1-[[4-[3-(dimethylamino)propoxy]naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCCOc1ccc(CN2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)c2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C27H31Cl2N3O2.C2HF3O2/c1-31(2)13-5-15-34-26-11-9-20(22-6-3-4-7-23(22)26)17-32-14-12-21(18-32)30-27(33)19-8-10-24(28)25(29)16-19;3-2(4,5)1(6)7/h3-4,6-11,16,21H,5,12-15,17-18H2,1-2H3,(H,30,33);(H,6,7)/t21-;/m0./s1
InChIKeyMFBBPIXHWARDJD-BOXHHOBZSA-N
MW614.49 g/mol
LogP6.11
Rot. Bonds9

About 3,4-dichloro-N-[(3S)-1-[[4-[3-(dimethylamino)propoxy]naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid

3,4-dichloro-N-[(3S)-1-[[4-[3-(dimethylamino)propoxy]naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44534471) has the molecular formula C29H32Cl2F3N3O4 and a molecular weight of 614.49 g/mol. Its IUPAC name is 3,4-dichloro-N-[(3S)-1-[[4-[3-(dimethylamino)propoxy]naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,4-dichloro-N-[(3S)-1-[[4-[3-(dimethylamino)propoxy]naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44534471
Molecular FormulaC29H32Cl2F3N3O4
Molecular Weight614.49 g/mol
Exact Mass613.17
IUPAC Name3,4-dichloro-N-[(3S)-1-[[4-[3-(dimethylamino)propoxy]naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCCOc1ccc(CN2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)c2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C27H31Cl2N3O2.C2HF3O2/c1-31(2)13-5-15-34-26-11-9-20(22-6-3-4-7-23(22)26)17-32-14-12-21(18-32)30-27(33)19-8-10-24(28)25(29)16-19;3-2(4,5)1(6)7/h3-4,6-11,16,21H,5,12-15,17-18H2,1-2H3,(H,30,33);(H,6,7)/t21-;/m0./s1
InChIKeyMFBBPIXHWARDJD-BOXHHOBZSA-N
XLogP6.11
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.49
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3,4-dichloro-N-[(3S)-1-[[4-[3-(dimethylamino)propoxy]naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,4-dichloro-N-[(3S)-1-[[4-[3-(dimethylamino)propoxy]naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid (CID 44534471) is 3,4-dichloro-N-[(3S)-1-[[4-[3-(dimethylamino)propoxy]naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3,4-dichloro-N-[(3S)-1-[[4-[3-(dimethylamino)propoxy]naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,4-dichloro-N-[(3S)-1-[[4-[3-(dimethylamino)propoxy]naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid is CN(C)CCCOc1ccc(CN2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)c2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 3,4-dichloro-N-[(3S)-1-[[4-[3-(dimethylamino)propoxy]naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is MFBBPIXHWARDJD-BOXHHOBZSA-N. The full InChI is InChI=1S/C27H31Cl2N3O2.C2HF3O2/c1-31(2)13-5-15-34-26-11-9-20(22-6-3-4-7-23(22)26)17-32-14-12-21(18-32)30-27(33)19-8-10-24(28)25(29)16-19;3-2(4,5)1(6)7/h3-4,6-11,16,21H,5,12-15,17-18H2,1-2H3,(H,30,33);(H,6,7)/t21-;/m0./s1.
What are the key properties of 3,4-dichloro-N-[(3S)-1-[[4-[3-(dimethylamino)propoxy]naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid?
3,4-dichloro-N-[(3S)-1-[[4-[3-(dimethylamino)propoxy]naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 614.49 g/mol, XLogP of 6.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(3S)-1-[[4-[3-(dimethylamino)propoxy]naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44534471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).