3,5-difluoro-N-[(3S)-1-[[4-(1-methylpyrrolidin-3-yl)oxynaphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid

C29H30F5N3O4 — CID 44528634

IUPAC3,5-difluoro-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)c4cc(F)cc(F)c4)C3)c3ccccc23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29F2N3O2.C2HF3O2/c1-31-10-9-23(17-31)34-26-7-6-18(24-4-2-3-5-25(24)26)15-32-11-8-22(16-32)30-27(33)19-12-20(28)14-21(29)13-19;3-2(4,5)1(6)7/h2-7,12-14,22-23H,8-11,15-17H2,1H3,(H,30,33);(H,6,7)/t22-,23?;/m0./s1
InChIKeyCOIYNMZXEGQWES-OSMMWLIYSA-N
MW579.57 g/mol
LogP4.84
Rot. Bonds6

About 3,5-difluoro-N-[(3S)-1-[[4-(1-methylpyrrolidin-3-yl)oxynaphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid

3,5-difluoro-N-[(3S)-1-[[4-(1-methylpyrrolidin-3-yl)oxynaphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44528634) has the molecular formula C29H30F5N3O4 and a molecular weight of 579.57 g/mol. Its IUPAC name is 3,5-difluoro-N-[(3S)-1-[[4-(1-methylpyrrolidin-3-yl)oxynaphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,5-difluoro-N-[(3S)-1-[[4-(1-methylpyrrolidin-3-yl)oxynaphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44528634
Molecular FormulaC29H30F5N3O4
Molecular Weight579.57 g/mol
Exact Mass579.22
IUPAC Name3,5-difluoro-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)c4cc(F)cc(F)c4)C3)c3ccccc23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29F2N3O2.C2HF3O2/c1-31-10-9-23(17-31)34-26-7-6-18(24-4-2-3-5-25(24)26)15-32-11-8-22(16-32)30-27(33)19-12-20(28)14-21(29)13-19;3-2(4,5)1(6)7/h2-7,12-14,22-23H,8-11,15-17H2,1H3,(H,30,33);(H,6,7)/t22-,23?;/m0./s1
InChIKeyCOIYNMZXEGQWES-OSMMWLIYSA-N
XLogP4.84
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.57
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-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 3,5-difluoro-N-[(3S)-1-[[4-(1-methylpyrrolidin-3-yl)oxynaphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid (CID 44528634) is 3,5-difluoro-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 3,5-difluoro-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 3,5-difluoro-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)c4cc(F)cc(F)c4)C3)c3ccccc23)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3,5-difluoro-N-[(3S)-1-[[4-(1-methylpyrrolidin-3-yl)oxynaphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is COIYNMZXEGQWES-OSMMWLIYSA-N. The full InChI is InChI=1S/C27H29F2N3O2.C2HF3O2/c1-31-10-9-23(17-31)34-26-7-6-18(24-4-2-3-5-25(24)26)15-32-11-8-22(16-32)30-27(33)19-12-20(28)14-21(29)13-19;3-2(4,5)1(6)7/h2-7,12-14,22-23H,8-11,15-17H2,1H3,(H,30,33);(H,6,7)/t22-,23?;/m0./s1.
What are the key properties of 3,5-difluoro-N-[(3S)-1-[[4-(1-methylpyrrolidin-3-yl)oxynaphthalen-1-yl]methyl]pyrrolidin-3-yl]benzamide;2,2,2-trifluoroacetic acid?
3,5-difluoro-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 579.57 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-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 44528634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).