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

C30H31ClF2N4O2 — CID 118012443

IUPAC1-[4-[[3-benzyl-4-chloro-2-(1,1-difluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(O)(c2ccc3nc(C(C)(F)F)c(Cc4ccccc4)c(Cl)c3c2)c2cncn2C)CC1
InChIInChI=1S/C30H31ClF2N4O2/c1-19(38)37-13-11-21(12-14-37)30(39,26-17-34-18-36(26)3)22-9-10-25-23(16-22)27(31)24(28(35-25)29(2,32)33)15-20-7-5-4-6-8-20/h4-10,16-18,21,39H,11-15H2,1-3H3
InChIKeyOPSZGCISZQAIDP-UHFFFAOYSA-N
MW553.05 g/mol
LogP5.82
Rot. Bonds6

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

1-[4-[[3-benzyl-4-chloro-2-(1,1-difluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone (PubChem CID 118012443) has the molecular formula C30H31ClF2N4O2 and a molecular weight of 553.05 g/mol. Its IUPAC name is 1-[4-[[3-benzyl-4-chloro-2-(1,1-difluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-benzyl-4-chloro-2-(1,1-difluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone
PubChem CID118012443
Molecular FormulaC30H31ClF2N4O2
Molecular Weight553.05 g/mol
Exact Mass552.21
IUPAC Name1-[4-[[3-benzyl-4-chloro-2-(1,1-difluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C(O)(c2ccc3nc(C(C)(F)F)c(Cc4ccccc4)c(Cl)c3c2)c2cncn2C)CC1
InChIInChI=1S/C30H31ClF2N4O2/c1-19(38)37-13-11-21(12-14-37)30(39,26-17-34-18-36(26)3)22-9-10-25-23(16-22)27(31)24(28(35-25)29(2,32)33)15-20-7-5-4-6-8-20/h4-10,16-18,21,39H,11-15H2,1-3H3
InChIKeyOPSZGCISZQAIDP-UHFFFAOYSA-N
XLogP5.82
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.05
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-benzyl-4-chloro-2-(1,1-difluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[3-benzyl-4-chloro-2-(1,1-difluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone (CID 118012443) is 1-[4-[[3-benzyl-4-chloro-2-(1,1-difluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[3-benzyl-4-chloro-2-(1,1-difluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[3-benzyl-4-chloro-2-(1,1-difluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C(O)(c2ccc3nc(C(C)(F)F)c(Cc4ccccc4)c(Cl)c3c2)c2cncn2C)CC1.
What is the InChIKey of 1-[4-[[3-benzyl-4-chloro-2-(1,1-difluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone?
The InChIKey is OPSZGCISZQAIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF2N4O2/c1-19(38)37-13-11-21(12-14-37)30(39,26-17-34-18-36(26)3)22-9-10-25-23(16-22)27(31)24(28(35-25)29(2,32)33)15-20-7-5-4-6-8-20/h4-10,16-18,21,39H,11-15H2,1-3H3.
What are the key properties of 1-[4-[[3-benzyl-4-chloro-2-(1,1-difluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone?
1-[4-[[3-benzyl-4-chloro-2-(1,1-difluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone has a molecular weight of 553.05 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-benzyl-4-chloro-2-(1,1-difluoroethyl)quinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 118012443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).