N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-2-methoxyacetamide

C30H29F3N4O2 — CID 140836951

IUPACN-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1c(F)cc(F)cc1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C30H29F3N4O2/c1-17-9-19(11-20(31)10-17)25-15-35-27-4-3-18(12-24(27)30(25)37-7-5-22(34)6-8-37)23-13-21(32)14-26(33)29(23)36-28(38)16-39-2/h3-4,9-15,22H,5-8,16,34H2,1-2H3,(H,36,38)
InChIKeyUVHOUEJPMRZZPU-UHFFFAOYSA-N
MW534.58 g/mol
LogP5.81
Rot. Bonds6

About N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-2-methoxyacetamide

N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-2-methoxyacetamide (PubChem CID 140836951) has the molecular formula C30H29F3N4O2 and a molecular weight of 534.58 g/mol. Its IUPAC name is N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-2-methoxyacetamide
PubChem CID140836951
Molecular FormulaC30H29F3N4O2
Molecular Weight534.58 g/mol
Exact Mass534.22
IUPAC NameN-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1c(F)cc(F)cc1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C30H29F3N4O2/c1-17-9-19(11-20(31)10-17)25-15-35-27-4-3-18(12-24(27)30(25)37-7-5-22(34)6-8-37)23-13-21(32)14-26(33)29(23)36-28(38)16-39-2/h3-4,9-15,22H,5-8,16,34H2,1-2H3,(H,36,38)
InChIKeyUVHOUEJPMRZZPU-UHFFFAOYSA-N
XLogP5.81
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-2-methoxyacetamide?
The IUPAC name of N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-2-methoxyacetamide (CID 140836951) is N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-2-methoxyacetamide.
What is the SMILES notation for N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-2-methoxyacetamide?
The canonical SMILES for N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-2-methoxyacetamide is COCC(=O)Nc1c(F)cc(F)cc1-c1ccc2ncc(-c3cc(C)cc(F)c3)c(N3CCC(N)CC3)c2c1.
What is the InChIKey of N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-2-methoxyacetamide?
The InChIKey is UVHOUEJPMRZZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O2/c1-17-9-19(11-20(31)10-17)25-15-35-27-4-3-18(12-24(27)30(25)37-7-5-22(34)6-8-37)23-13-21(32)14-26(33)29(23)36-28(38)16-39-2/h3-4,9-15,22H,5-8,16,34H2,1-2H3,(H,36,38).
What are the key properties of N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-2-methoxyacetamide?
N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-2-methoxyacetamide has a molecular weight of 534.58 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-aminopiperidin-1-yl)-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-4,6-difluorophenyl]-2-methoxyacetamide is sourced from PubChem (CID 140836951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).