2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-1-(4,4-difluorocyclohexyl)ethanone

C22H21Cl2F2N5O — CID 158093956

IUPAC2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-1-(4,4-difluorocyclohexyl)ethanone
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(CC(=O)C4CCC(F)(F)CC4)cc3)c(Cl)c2)n[nH]1
InChIInChI=1S/C22H21Cl2F2N5O/c23-16-10-15(28-21-29-20(27)30-31-21)11-17(24)19(16)14-3-1-12(2-4-14)9-18(32)13-5-7-22(25,26)8-6-13/h1-4,10-11,13H,5-9H2,(H4,27,28,29,30,31)
InChIKeyFOLGCGPLXCNCCX-UHFFFAOYSA-N
MW480.35 g/mol
LogP6.04
Rot. Bonds6

About 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-1-(4,4-difluorocyclohexyl)ethanone

2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-1-(4,4-difluorocyclohexyl)ethanone (PubChem CID 158093956) has the molecular formula C22H21Cl2F2N5O and a molecular weight of 480.35 g/mol. Its IUPAC name is 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-1-(4,4-difluorocyclohexyl)ethanone.

Molecular Properties

Compound Name2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-1-(4,4-difluorocyclohexyl)ethanone
PubChem CID158093956
Molecular FormulaC22H21Cl2F2N5O
Molecular Weight480.35 g/mol
Exact Mass479.11
IUPAC Name2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-1-(4,4-difluorocyclohexyl)ethanone
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(CC(=O)C4CCC(F)(F)CC4)cc3)c(Cl)c2)n[nH]1
InChIInChI=1S/C22H21Cl2F2N5O/c23-16-10-15(28-21-29-20(27)30-31-21)11-17(24)19(16)14-3-1-12(2-4-14)9-18(32)13-5-7-22(25,26)8-6-13/h1-4,10-11,13H,5-9H2,(H4,27,28,29,30,31)
InChIKeyFOLGCGPLXCNCCX-UHFFFAOYSA-N
XLogP6.04
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.35
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-1-(4,4-difluorocyclohexyl)ethanone?
The IUPAC name of 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-1-(4,4-difluorocyclohexyl)ethanone (CID 158093956) is 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-1-(4,4-difluorocyclohexyl)ethanone.
What is the SMILES notation for 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-1-(4,4-difluorocyclohexyl)ethanone?
The canonical SMILES for 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-1-(4,4-difluorocyclohexyl)ethanone is Nc1nc(Nc2cc(Cl)c(-c3ccc(CC(=O)C4CCC(F)(F)CC4)cc3)c(Cl)c2)n[nH]1.
What is the InChIKey of 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-1-(4,4-difluorocyclohexyl)ethanone?
The InChIKey is FOLGCGPLXCNCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2F2N5O/c23-16-10-15(28-21-29-20(27)30-31-21)11-17(24)19(16)14-3-1-12(2-4-14)9-18(32)13-5-7-22(25,26)8-6-13/h1-4,10-11,13H,5-9H2,(H4,27,28,29,30,31).
What are the key properties of 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-1-(4,4-difluorocyclohexyl)ethanone?
2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-1-(4,4-difluorocyclohexyl)ethanone has a molecular weight of 480.35 g/mol, XLogP of 6.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-1-(4,4-difluorocyclohexyl)ethanone is sourced from PubChem (CID 158093956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).