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

C30H33Cl2F3N4O4 — CID 44534475

IUPAC3,4-dichloro-N-[(3S)-1-[[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@H]1CCN(Cc2ccc(OCCN3CCNCC3)c3ccccc23)C1)c1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H32Cl2N4O2.C2HF3O2/c29-25-7-5-20(17-26(25)30)28(35)32-22-9-12-34(19-22)18-21-6-8-27(24-4-2-1-3-23(21)24)36-16-15-33-13-10-31-11-14-33;3-2(4,5)1(6)7/h1-8,17,22,31H,9-16,18-19H2,(H,32,35);(H,6,7)/t22-;/m0./s1
InChIKeyUNUIDSDAPGBLSF-FTBISJDPSA-N
MW641.52 g/mol
LogP5.07
Rot. Bonds8

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

3,4-dichloro-N-[(3S)-1-[[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44534475) has the molecular formula C30H33Cl2F3N4O4 and a molecular weight of 641.52 g/mol. Its IUPAC name is 3,4-dichloro-N-[(3S)-1-[[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,4-dichloro-N-[(3S)-1-[[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44534475
Molecular FormulaC30H33Cl2F3N4O4
Molecular Weight641.52 g/mol
Exact Mass640.18
IUPAC Name3,4-dichloro-N-[(3S)-1-[[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@H]1CCN(Cc2ccc(OCCN3CCNCC3)c3ccccc23)C1)c1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H32Cl2N4O2.C2HF3O2/c29-25-7-5-20(17-26(25)30)28(35)32-22-9-12-34(19-22)18-21-6-8-27(24-4-2-1-3-23(21)24)36-16-15-33-13-10-31-11-14-33;3-2(4,5)1(6)7/h1-8,17,22,31H,9-16,18-19H2,(H,32,35);(H,6,7)/t22-;/m0./s1
InChIKeyUNUIDSDAPGBLSF-FTBISJDPSA-N
XLogP5.07
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.52
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(3S)-1-[[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,4-dichloro-N-[(3S)-1-[[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid (CID 44534475) is 3,4-dichloro-N-[(3S)-1-[[4-(2-piperazin-1-ylethoxy)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-(2-piperazin-1-ylethoxy)naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,4-dichloro-N-[(3S)-1-[[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid is O=C(N[C@H]1CCN(Cc2ccc(OCCN3CCNCC3)c3ccccc23)C1)c1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3,4-dichloro-N-[(3S)-1-[[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is UNUIDSDAPGBLSF-FTBISJDPSA-N. The full InChI is InChI=1S/C28H32Cl2N4O2.C2HF3O2/c29-25-7-5-20(17-26(25)30)28(35)32-22-9-12-34(19-22)18-21-6-8-27(24-4-2-1-3-23(21)24)36-16-15-33-13-10-31-11-14-33;3-2(4,5)1(6)7/h1-8,17,22,31H,9-16,18-19H2,(H,32,35);(H,6,7)/t22-;/m0./s1.
What are the key properties of 3,4-dichloro-N-[(3S)-1-[[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid?
3,4-dichloro-N-[(3S)-1-[[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 641.52 g/mol, XLogP of 5.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(3S)-1-[[4-(2-piperazin-1-ylethoxy)naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44534475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).