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

C30H31F3N4O4 — CID 44528638

IUPAC3-cyano-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)c4cccc(C#N)c4)C3)c3ccccc23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30N4O2.C2HF3O2/c1-31-13-12-24(19-31)34-27-10-9-22(25-7-2-3-8-26(25)27)17-32-14-11-23(18-32)30-28(33)21-6-4-5-20(15-21)16-29;3-2(4,5)1(6)7/h2-10,15,23-24H,11-14,17-19H2,1H3,(H,30,33);(H,6,7)/t23-,24?;/m0./s1
InChIKeyULFLJYXTCVVZOH-APOTVMFESA-N
MW568.60 g/mol
LogP4.43
Rot. Bonds6

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

3-cyano-N-[(3S)-1-[[4-(1-methylpyrrolidin-3-yl)oxynaphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44528638) has the molecular formula C30H31F3N4O4 and a molecular weight of 568.60 g/mol. Its IUPAC name is 3-cyano-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-cyano-N-[(3S)-1-[[4-(1-methylpyrrolidin-3-yl)oxynaphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44528638
Molecular FormulaC30H31F3N4O4
Molecular Weight568.60 g/mol
Exact Mass568.23
IUPAC Name3-cyano-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)c4cccc(C#N)c4)C3)c3ccccc23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30N4O2.C2HF3O2/c1-31-13-12-24(19-31)34-27-10-9-22(25-7-2-3-8-26(25)27)17-32-14-11-23(18-32)30-28(33)21-6-4-5-20(15-21)16-29;3-2(4,5)1(6)7/h2-10,15,23-24H,11-14,17-19H2,1H3,(H,30,33);(H,6,7)/t23-,24?;/m0./s1
InChIKeyULFLJYXTCVVZOH-APOTVMFESA-N
XLogP4.43
TPSA105.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.60
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-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-cyano-N-[(3S)-1-[[4-(1-methylpyrrolidin-3-yl)oxynaphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid (CID 44528638) is 3-cyano-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-cyano-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-cyano-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)c4cccc(C#N)c4)C3)c3ccccc23)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-cyano-N-[(3S)-1-[[4-(1-methylpyrrolidin-3-yl)oxynaphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is ULFLJYXTCVVZOH-APOTVMFESA-N. The full InChI is InChI=1S/C28H30N4O2.C2HF3O2/c1-31-13-12-24(19-31)34-27-10-9-22(25-7-2-3-8-26(25)27)17-32-14-11-23(18-32)30-28(33)21-6-4-5-20(15-21)16-29;3-2(4,5)1(6)7/h2-10,15,23-24H,11-14,17-19H2,1H3,(H,30,33);(H,6,7)/t23-,24?;/m0./s1.
What are the key properties of 3-cyano-N-[(3S)-1-[[4-(1-methylpyrrolidin-3-yl)oxynaphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid?
3-cyano-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 568.60 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-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 44528638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).