1-[4-[[4-chloro-3-[3-(1,1-difluoroethyl)phenyl]-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone

C30H31ClF2N4O3 — CID 118014387

IUPAC1-[4-[[4-chloro-3-[3-(1,1-difluoroethyl)phenyl]-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone
SMILESCOc1nc2ccc(C(O)(c3cncn3C)C3CCN(C(C)=O)CC3)cc2c(Cl)c1-c1cccc(C(C)(F)F)c1
InChIInChI=1S/C30H31ClF2N4O3/c1-18(38)37-12-10-20(11-13-37)30(39,25-16-34-17-36(25)3)22-8-9-24-23(15-22)27(31)26(28(35-24)40-4)19-6-5-7-21(14-19)29(2,32)33/h5-9,14-17,20,39H,10-13H2,1-4H3
InChIKeyMSKDLMAJZVKULN-UHFFFAOYSA-N
MW569.05 g/mol
LogP5.90
Rot. Bonds6

About 1-[4-[[4-chloro-3-[3-(1,1-difluoroethyl)phenyl]-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone

1-[4-[[4-chloro-3-[3-(1,1-difluoroethyl)phenyl]-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone (PubChem CID 118014387) has the molecular formula C30H31ClF2N4O3 and a molecular weight of 569.05 g/mol. Its IUPAC name is 1-[4-[[4-chloro-3-[3-(1,1-difluoroethyl)phenyl]-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-chloro-3-[3-(1,1-difluoroethyl)phenyl]-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone
PubChem CID118014387
Molecular FormulaC30H31ClF2N4O3
Molecular Weight569.05 g/mol
Exact Mass568.21
IUPAC Name1-[4-[[4-chloro-3-[3-(1,1-difluoroethyl)phenyl]-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone
SMILESCOc1nc2ccc(C(O)(c3cncn3C)C3CCN(C(C)=O)CC3)cc2c(Cl)c1-c1cccc(C(C)(F)F)c1
InChIInChI=1S/C30H31ClF2N4O3/c1-18(38)37-12-10-20(11-13-37)30(39,25-16-34-17-36(25)3)22-8-9-24-23(15-22)27(31)26(28(35-24)40-4)19-6-5-7-21(14-19)29(2,32)33/h5-9,14-17,20,39H,10-13H2,1-4H3
InChIKeyMSKDLMAJZVKULN-UHFFFAOYSA-N
XLogP5.90
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.05
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-chloro-3-[3-(1,1-difluoroethyl)phenyl]-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-chloro-3-[3-(1,1-difluoroethyl)phenyl]-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone (CID 118014387) is 1-[4-[[4-chloro-3-[3-(1,1-difluoroethyl)phenyl]-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-chloro-3-[3-(1,1-difluoroethyl)phenyl]-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-chloro-3-[3-(1,1-difluoroethyl)phenyl]-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone is COc1nc2ccc(C(O)(c3cncn3C)C3CCN(C(C)=O)CC3)cc2c(Cl)c1-c1cccc(C(C)(F)F)c1.
What is the InChIKey of 1-[4-[[4-chloro-3-[3-(1,1-difluoroethyl)phenyl]-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone?
The InChIKey is MSKDLMAJZVKULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF2N4O3/c1-18(38)37-12-10-20(11-13-37)30(39,25-16-34-17-36(25)3)22-8-9-24-23(15-22)27(31)26(28(35-24)40-4)19-6-5-7-21(14-19)29(2,32)33/h5-9,14-17,20,39H,10-13H2,1-4H3.
What are the key properties of 1-[4-[[4-chloro-3-[3-(1,1-difluoroethyl)phenyl]-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone?
1-[4-[[4-chloro-3-[3-(1,1-difluoroethyl)phenyl]-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone has a molecular weight of 569.05 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-chloro-3-[3-(1,1-difluoroethyl)phenyl]-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 118014387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).