1-[[1-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-2H-quinoxalin-2-yl]methyl]-5,5-difluoropiperidine-3-carboxylic acid

C22H22ClF3N4O3 — CID 162489885

IUPAC1-[[1-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-2H-quinoxalin-2-yl]methyl]-5,5-difluoropiperidine-3-carboxylic acid
SMILESO=C(O)C1CN(CC2CNc3ccccc3N2C(=O)Nc2ccc(F)c(Cl)c2)CC(F)(F)C1
InChIInChI=1S/C22H22ClF3N4O3/c23-16-7-14(5-6-17(16)24)28-21(33)30-15(9-27-18-3-1-2-4-19(18)30)11-29-10-13(20(31)32)8-22(25,26)12-29/h1-7,13,15,27H,8-12H2,(H,28,33)(H,31,32)
InChIKeyLFJZJIPHSKOUDA-UHFFFAOYSA-N
MW482.89 g/mol
LogP4.35
Rot. Bonds4

About 1-[[1-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-2H-quinoxalin-2-yl]methyl]-5,5-difluoropiperidine-3-carboxylic acid

1-[[1-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-2H-quinoxalin-2-yl]methyl]-5,5-difluoropiperidine-3-carboxylic acid (PubChem CID 162489885) has the molecular formula C22H22ClF3N4O3 and a molecular weight of 482.89 g/mol. Its IUPAC name is 1-[[1-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-2H-quinoxalin-2-yl]methyl]-5,5-difluoropiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-2H-quinoxalin-2-yl]methyl]-5,5-difluoropiperidine-3-carboxylic acid
PubChem CID162489885
Molecular FormulaC22H22ClF3N4O3
Molecular Weight482.89 g/mol
Exact Mass482.13
IUPAC Name1-[[1-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-2H-quinoxalin-2-yl]methyl]-5,5-difluoropiperidine-3-carboxylic acid
SMILESO=C(O)C1CN(CC2CNc3ccccc3N2C(=O)Nc2ccc(F)c(Cl)c2)CC(F)(F)C1
InChIInChI=1S/C22H22ClF3N4O3/c23-16-7-14(5-6-17(16)24)28-21(33)30-15(9-27-18-3-1-2-4-19(18)30)11-29-10-13(20(31)32)8-22(25,26)12-29/h1-7,13,15,27H,8-12H2,(H,28,33)(H,31,32)
InChIKeyLFJZJIPHSKOUDA-UHFFFAOYSA-N
XLogP4.35
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.89
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-2H-quinoxalin-2-yl]methyl]-5,5-difluoropiperidine-3-carboxylic acid?
The IUPAC name of 1-[[1-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-2H-quinoxalin-2-yl]methyl]-5,5-difluoropiperidine-3-carboxylic acid (CID 162489885) is 1-[[1-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-2H-quinoxalin-2-yl]methyl]-5,5-difluoropiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-2H-quinoxalin-2-yl]methyl]-5,5-difluoropiperidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-2H-quinoxalin-2-yl]methyl]-5,5-difluoropiperidine-3-carboxylic acid is O=C(O)C1CN(CC2CNc3ccccc3N2C(=O)Nc2ccc(F)c(Cl)c2)CC(F)(F)C1.
What is the InChIKey of 1-[[1-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-2H-quinoxalin-2-yl]methyl]-5,5-difluoropiperidine-3-carboxylic acid?
The InChIKey is LFJZJIPHSKOUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O3/c23-16-7-14(5-6-17(16)24)28-21(33)30-15(9-27-18-3-1-2-4-19(18)30)11-29-10-13(20(31)32)8-22(25,26)12-29/h1-7,13,15,27H,8-12H2,(H,28,33)(H,31,32).
What are the key properties of 1-[[1-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-2H-quinoxalin-2-yl]methyl]-5,5-difluoropiperidine-3-carboxylic acid?
1-[[1-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-2H-quinoxalin-2-yl]methyl]-5,5-difluoropiperidine-3-carboxylic acid has a molecular weight of 482.89 g/mol, XLogP of 4.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(3-chloro-4-fluorophenyl)carbamoyl]-3,4-dihydro-2H-quinoxalin-2-yl]methyl]-5,5-difluoropiperidine-3-carboxylic acid is sourced from PubChem (CID 162489885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).