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N-[2-[(2S)-2-cyano-5,5-difluoropiperidin-1-yl]-2-oxoethyl]-6-(4-methoxyphenyl)quinoline-4-carboxamide

C25H22F2N4O3 — CID 154966246

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[2-[(2S)-2-cyano-5,5-difluoropiperidin-1-yl]-2-oxoethyl]-6-(4-methoxyphenyl)quinoline-4-carboxamide
SMILESCOc1ccc(-c2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)CC[C@H]4C#N)c3c2)cc1
InChIInChI=1S/C25H22F2N4O3/c1-34-19-5-2-16(3-6-19)17-4-7-22-21(12-17)20(9-11-29-22)24(33)30-14-23(32)31-15-25(26,27)10-8-18(31)13-28/h2-7,9,11-12,18H,8,10,14-15H2,1H3,(H,30,33)/t18-/m0/s1
InChIKeyOUHHCRUETBPMOY-SFHVURJKSA-N
MW464.47 g/mol
LogP3.79
Rot. Bonds5

About N-[2-[(2S)-2-cyano-5,5-difluoropiperidin-1-yl]-2-oxoethyl]-6-(4-methoxyphenyl)quinoline-4-carboxamide

N-[2-[(2S)-2-cyano-5,5-difluoropiperidin-1-yl]-2-oxoethyl]-6-(4-methoxyphenyl)quinoline-4-carboxamide (PubChem CID 154966246) has the molecular formula C25H22F2N4O3 and a molecular weight of 464.47 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-5,5-difluoropiperidin-1-yl]-2-oxoethyl]-6-(4-methoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-5,5-difluoropiperidin-1-yl]-2-oxoethyl]-6-(4-methoxyphenyl)quinoline-4-carboxamide
PubChem CID154966246
Molecular FormulaC25H22F2N4O3
Molecular Weight464.47 g/mol
Exact Mass464.17
IUPAC NameN-[2-[(2S)-2-cyano-5,5-difluoropiperidin-1-yl]-2-oxoethyl]-6-(4-methoxyphenyl)quinoline-4-carboxamide
SMILESCOc1ccc(-c2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)CC[C@H]4C#N)c3c2)cc1
InChIInChI=1S/C25H22F2N4O3/c1-34-19-5-2-16(3-6-19)17-4-7-22-21(12-17)20(9-11-29-22)24(33)30-14-23(32)31-15-25(26,27)10-8-18(31)13-28/h2-7,9,11-12,18H,8,10,14-15H2,1H3,(H,30,33)/t18-/m0/s1
InChIKeyOUHHCRUETBPMOY-SFHVURJKSA-N
XLogP3.79
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyano-5,5-difluoropiperidin-1-yl]-2-oxoethyl]-6-(4-methoxyphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-5,5-difluoropiperidin-1-yl]-2-oxoethyl]-6-(4-methoxyphenyl)quinoline-4-carboxamide (CID 154966246) is N-[2-[(2S)-2-cyano-5,5-difluoropiperidin-1-yl]-2-oxoethyl]-6-(4-methoxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyano-5,5-difluoropiperidin-1-yl]-2-oxoethyl]-6-(4-methoxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-5,5-difluoropiperidin-1-yl]-2-oxoethyl]-6-(4-methoxyphenyl)quinoline-4-carboxamide is COc1ccc(-c2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)CC[C@H]4C#N)c3c2)cc1.
What is the InChIKey of N-[2-[(2S)-2-cyano-5,5-difluoropiperidin-1-yl]-2-oxoethyl]-6-(4-methoxyphenyl)quinoline-4-carboxamide?
The InChIKey is OUHHCRUETBPMOY-SFHVURJKSA-N. The full InChI is InChI=1S/C25H22F2N4O3/c1-34-19-5-2-16(3-6-19)17-4-7-22-21(12-17)20(9-11-29-22)24(33)30-14-23(32)31-15-25(26,27)10-8-18(31)13-28/h2-7,9,11-12,18H,8,10,14-15H2,1H3,(H,30,33)/t18-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-5,5-difluoropiperidin-1-yl]-2-oxoethyl]-6-(4-methoxyphenyl)quinoline-4-carboxamide?
N-[2-[(2S)-2-cyano-5,5-difluoropiperidin-1-yl]-2-oxoethyl]-6-(4-methoxyphenyl)quinoline-4-carboxamide has a molecular weight of 464.47 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-cyano-5,5-difluoropiperidin-1-yl]-2-oxoethyl]-6-(4-methoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 154966246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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