1-N,4-N-bis(3-chloro-4-fluorophenyl)-2-[(3,3-difluoropiperidin-1-yl)methyl]-2,3-dihydroquinoxaline-1,4-dicarboxamide

C28H25Cl2F4N5O2 — CID 162489954

IUPAC1-N,4-N-bis(3-chloro-4-fluorophenyl)-2-[(3,3-difluoropiperidin-1-yl)methyl]-2,3-dihydroquinoxaline-1,4-dicarboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)N1CC(CN2CCCC(F)(F)C2)N(C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc21
InChIInChI=1S/C28H25Cl2F4N5O2/c29-20-12-17(6-8-22(20)31)35-26(40)38-15-19(14-37-11-3-10-28(33,34)16-37)39(25-5-2-1-4-24(25)38)27(41)36-18-7-9-23(32)21(30)13-18/h1-2,4-9,12-13,19H,3,10-11,14-16H2,(H,35,40)(H,36,41)
InChIKeyJYYBSGOHMPUKSZ-UHFFFAOYSA-N
MW610.44 g/mol
LogP7.46
Rot. Bonds4

About 1-N,4-N-bis(3-chloro-4-fluorophenyl)-2-[(3,3-difluoropiperidin-1-yl)methyl]-2,3-dihydroquinoxaline-1,4-dicarboxamide

1-N,4-N-bis(3-chloro-4-fluorophenyl)-2-[(3,3-difluoropiperidin-1-yl)methyl]-2,3-dihydroquinoxaline-1,4-dicarboxamide (PubChem CID 162489954) has the molecular formula C28H25Cl2F4N5O2 and a molecular weight of 610.44 g/mol. Its IUPAC name is 1-N,4-N-bis(3-chloro-4-fluorophenyl)-2-[(3,3-difluoropiperidin-1-yl)methyl]-2,3-dihydroquinoxaline-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis(3-chloro-4-fluorophenyl)-2-[(3,3-difluoropiperidin-1-yl)methyl]-2,3-dihydroquinoxaline-1,4-dicarboxamide
PubChem CID162489954
Molecular FormulaC28H25Cl2F4N5O2
Molecular Weight610.44 g/mol
Exact Mass609.13
IUPAC Name1-N,4-N-bis(3-chloro-4-fluorophenyl)-2-[(3,3-difluoropiperidin-1-yl)methyl]-2,3-dihydroquinoxaline-1,4-dicarboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)N1CC(CN2CCCC(F)(F)C2)N(C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc21
InChIInChI=1S/C28H25Cl2F4N5O2/c29-20-12-17(6-8-22(20)31)35-26(40)38-15-19(14-37-11-3-10-28(33,34)16-37)39(25-5-2-1-4-24(25)38)27(41)36-18-7-9-23(32)21(30)13-18/h1-2,4-9,12-13,19H,3,10-11,14-16H2,(H,35,40)(H,36,41)
InChIKeyJYYBSGOHMPUKSZ-UHFFFAOYSA-N
XLogP7.46
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.44
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-N,4-N-bis(3-chloro-4-fluorophenyl)-2-[(3,3-difluoropiperidin-1-yl)methyl]-2,3-dihydroquinoxaline-1,4-dicarboxamide with MolForge

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Related Compounds

1-[[1-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-2H-quinoxalin-2-yl]methyl]-5,5-difluoropiperidine-3-carboxylic acid
CID 162489885
N-(3-chloro-4-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521581
N-(3-chloro-4-fluorophenyl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-quinoxaline-1-carboxamide
CID 162489889
4-[2-(5-chloro-2,4-difluorophenyl)acetyl]-N-(3-chloro-4-fluorophenyl)-2,3-dihydroquinoxaline-1-carboxamide
CID 163759003
N-(3-chloro-4-fluorophenyl)-3-[(2,4-difluorophenyl)methyl]-6-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-oxo-1,3-diazinane-1-carboxamide
CID 155294980
N-(3-chloro-4-fluorophenyl)-3-oxo-2,4-dihydroquinoxaline-1-carboxamide
CID 84524812
N-(3-chloro-4-fluorophenyl)piperidine-1-carboxamide
CID 108987923
2-[1-[(3-chloro-4-fluorophenyl)carbamoyl]piperidin-2-yl]acetic acid
CID 61194799
N-(3-chloro-4-fluorophenyl)-2-[3-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60642472
N-(3-chloro-4-fluorophenyl)-3,6-dimethylazocane-1-carboxamide
CID 144845950
N-(3-chloro-4-fluorophenyl)-6-oxo-7-propan-2-yl-2,7-diazaspiro[4.5]decane-2-carboxamide
CID 72874541
N-(3-chloro-4-fluorophenyl)-4-cyclohexylpiperazin-4-ium-1-carboxamide
CID 7364521

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(3-chloro-4-fluorophenyl)-2-[(3,3-difluoropiperidin-1-yl)methyl]-2,3-dihydroquinoxaline-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis(3-chloro-4-fluorophenyl)-2-[(3,3-difluoropiperidin-1-yl)methyl]-2,3-dihydroquinoxaline-1,4-dicarboxamide (CID 162489954) is 1-N,4-N-bis(3-chloro-4-fluorophenyl)-2-[(3,3-difluoropiperidin-1-yl)methyl]-2,3-dihydroquinoxaline-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis(3-chloro-4-fluorophenyl)-2-[(3,3-difluoropiperidin-1-yl)methyl]-2,3-dihydroquinoxaline-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis(3-chloro-4-fluorophenyl)-2-[(3,3-difluoropiperidin-1-yl)methyl]-2,3-dihydroquinoxaline-1,4-dicarboxamide is O=C(Nc1ccc(F)c(Cl)c1)N1CC(CN2CCCC(F)(F)C2)N(C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc21.
What is the InChIKey of 1-N,4-N-bis(3-chloro-4-fluorophenyl)-2-[(3,3-difluoropiperidin-1-yl)methyl]-2,3-dihydroquinoxaline-1,4-dicarboxamide?
The InChIKey is JYYBSGOHMPUKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2F4N5O2/c29-20-12-17(6-8-22(20)31)35-26(40)38-15-19(14-37-11-3-10-28(33,34)16-37)39(25-5-2-1-4-24(25)38)27(41)36-18-7-9-23(32)21(30)13-18/h1-2,4-9,12-13,19H,3,10-11,14-16H2,(H,35,40)(H,36,41).
What are the key properties of 1-N,4-N-bis(3-chloro-4-fluorophenyl)-2-[(3,3-difluoropiperidin-1-yl)methyl]-2,3-dihydroquinoxaline-1,4-dicarboxamide?
1-N,4-N-bis(3-chloro-4-fluorophenyl)-2-[(3,3-difluoropiperidin-1-yl)methyl]-2,3-dihydroquinoxaline-1,4-dicarboxamide has a molecular weight of 610.44 g/mol, XLogP of 7.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(3-chloro-4-fluorophenyl)-2-[(3,3-difluoropiperidin-1-yl)methyl]-2,3-dihydroquinoxaline-1,4-dicarboxamide is sourced from PubChem (CID 162489954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).