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

C29H30Cl2F3N3O4 — CID 44534479

IUPAC3,4-dichloro-N-[(3S)-1-[[4-(1-methylpyrrolidin-3-yl)oxynaphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCN1CCC(Oc2ccc(CN3CC[C@H](NC(=O)c4ccc(Cl)c(Cl)c4)C3)c3ccccc23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29Cl2N3O2.C2HF3O2/c1-31-12-11-21(17-31)34-26-9-7-19(22-4-2-3-5-23(22)26)15-32-13-10-20(16-32)30-27(33)18-6-8-24(28)25(29)14-18;3-2(4,5)1(6)7/h2-9,14,20-21H,10-13,15-17H2,1H3,(H,30,33);(H,6,7)/t20-,21?;/m0./s1
InChIKeyJVABDBIVGFPTKQ-FQQMSVSDSA-N
MW612.48 g/mol
LogP5.87
Rot. Bonds6

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

3,4-dichloro-N-[(3S)-1-[[4-(1-methylpyrrolidin-3-yl)oxynaphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44534479) has the molecular formula C29H30Cl2F3N3O4 and a molecular weight of 612.48 g/mol. Its IUPAC name is 3,4-dichloro-N-[(3S)-1-[[4-(1-methylpyrrolidin-3-yl)oxynaphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,4-dichloro-N-[(3S)-1-[[4-(1-methylpyrrolidin-3-yl)oxynaphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44534479
Molecular FormulaC29H30Cl2F3N3O4
Molecular Weight612.48 g/mol
Exact Mass611.16
IUPAC Name3,4-dichloro-N-[(3S)-1-[[4-(1-methylpyrrolidin-3-yl)oxynaphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESCN1CCC(Oc2ccc(CN3CC[C@H](NC(=O)c4ccc(Cl)c(Cl)c4)C3)c3ccccc23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29Cl2N3O2.C2HF3O2/c1-31-12-11-21(17-31)34-26-9-7-19(22-4-2-3-5-23(22)26)15-32-13-10-20(16-32)30-27(33)18-6-8-24(28)25(29)14-18;3-2(4,5)1(6)7/h2-9,14,20-21H,10-13,15-17H2,1H3,(H,30,33);(H,6,7)/t20-,21?;/m0./s1
InChIKeyJVABDBIVGFPTKQ-FQQMSVSDSA-N
XLogP5.87
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.48
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(3S)-1-[[4-(1-methylpyrrolidin-3-yl)oxynaphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,4-dichloro-N-[(3S)-1-[[4-(1-methylpyrrolidin-3-yl)oxynaphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid (CID 44534479) is 3,4-dichloro-N-[(3S)-1-[[4-(1-methylpyrrolidin-3-yl)oxynaphthalen-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-(1-methylpyrrolidin-3-yl)oxynaphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,4-dichloro-N-[(3S)-1-[[4-(1-methylpyrrolidin-3-yl)oxynaphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid is CN1CCC(Oc2ccc(CN3CC[C@H](NC(=O)c4ccc(Cl)c(Cl)c4)C3)c3ccccc23)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3,4-dichloro-N-[(3S)-1-[[4-(1-methylpyrrolidin-3-yl)oxynaphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is JVABDBIVGFPTKQ-FQQMSVSDSA-N. The full InChI is InChI=1S/C27H29Cl2N3O2.C2HF3O2/c1-31-12-11-21(17-31)34-26-9-7-19(22-4-2-3-5-23(22)26)15-32-13-10-20(16-32)30-27(33)18-6-8-24(28)25(29)14-18;3-2(4,5)1(6)7/h2-9,14,20-21H,10-13,15-17H2,1H3,(H,30,33);(H,6,7)/t20-,21?;/m0./s1.
What are the key properties of 3,4-dichloro-N-[(3S)-1-[[4-(1-methylpyrrolidin-3-yl)oxynaphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid?
3,4-dichloro-N-[(3S)-1-[[4-(1-methylpyrrolidin-3-yl)oxynaphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 612.48 g/mol, XLogP of 5.87, 6 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-(1-methylpyrrolidin-3-yl)oxynaphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44534479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).