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

C30H32Cl2F3N3O4 — CID 44534473

IUPAC3,4-dichloro-N-[(3S)-1-[[4-(2-pyrrolidin-1-ylethoxy)naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@H]1CCN(Cc2ccc(OCCN3CCCC3)c3ccccc23)C1)c1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H31Cl2N3O2.C2HF3O2/c29-25-9-7-20(17-26(25)30)28(34)31-22-11-14-33(19-22)18-21-8-10-27(24-6-2-1-5-23(21)24)35-16-15-32-12-3-4-13-32;3-2(4,5)1(6)7/h1-2,5-10,17,22H,3-4,11-16,18-19H2,(H,31,34);(H,6,7)/t22-;/m0./s1
InChIKeyVZCCYYYYWFVGAA-FTBISJDPSA-N
MW626.50 g/mol
LogP6.26
Rot. Bonds8

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

3,4-dichloro-N-[(3S)-1-[[4-(2-pyrrolidin-1-ylethoxy)naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44534473) has the molecular formula C30H32Cl2F3N3O4 and a molecular weight of 626.50 g/mol. Its IUPAC name is 3,4-dichloro-N-[(3S)-1-[[4-(2-pyrrolidin-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-pyrrolidin-1-ylethoxy)naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44534473
Molecular FormulaC30H32Cl2F3N3O4
Molecular Weight626.50 g/mol
Exact Mass625.17
IUPAC Name3,4-dichloro-N-[(3S)-1-[[4-(2-pyrrolidin-1-ylethoxy)naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@H]1CCN(Cc2ccc(OCCN3CCCC3)c3ccccc23)C1)c1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H31Cl2N3O2.C2HF3O2/c29-25-9-7-20(17-26(25)30)28(34)31-22-11-14-33(19-22)18-21-8-10-27(24-6-2-1-5-23(21)24)35-16-15-32-12-3-4-13-32;3-2(4,5)1(6)7/h1-2,5-10,17,22H,3-4,11-16,18-19H2,(H,31,34);(H,6,7)/t22-;/m0./s1
InChIKeyVZCCYYYYWFVGAA-FTBISJDPSA-N
XLogP6.26
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.50
LogP ≤ 56.26
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-(2-pyrrolidin-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-pyrrolidin-1-ylethoxy)naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid (CID 44534473) is 3,4-dichloro-N-[(3S)-1-[[4-(2-pyrrolidin-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-pyrrolidin-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-pyrrolidin-1-ylethoxy)naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid is O=C(N[C@H]1CCN(Cc2ccc(OCCN3CCCC3)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-pyrrolidin-1-ylethoxy)naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is VZCCYYYYWFVGAA-FTBISJDPSA-N. The full InChI is InChI=1S/C28H31Cl2N3O2.C2HF3O2/c29-25-9-7-20(17-26(25)30)28(34)31-22-11-14-33(19-22)18-21-8-10-27(24-6-2-1-5-23(21)24)35-16-15-32-12-3-4-13-32;3-2(4,5)1(6)7/h1-2,5-10,17,22H,3-4,11-16,18-19H2,(H,31,34);(H,6,7)/t22-;/m0./s1.
What are the key properties of 3,4-dichloro-N-[(3S)-1-[[4-(2-pyrrolidin-1-ylethoxy)naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid?
3,4-dichloro-N-[(3S)-1-[[4-(2-pyrrolidin-1-ylethoxy)naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 626.50 g/mol, XLogP of 6.26, 8 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-(2-pyrrolidin-1-ylethoxy)naphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44534473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).