3-(3-chlorophenoxy)-N-[(2R)-2-[4-(difluoromethyl)-2-methylphenyl]-2-fluoroethyl]cinnoline-4-carboxamide

C25H19ClF3N3O2 — CID 162357694

IUPAC3-(3-chlorophenoxy)-N-[(2R)-2-[4-(difluoromethyl)-2-methylphenyl]-2-fluoroethyl]cinnoline-4-carboxamide
SMILESCc1cc(C(F)F)ccc1[C@@H](F)CNC(=O)c1c(Oc2cccc(Cl)c2)nnc2ccccc12
InChIInChI=1S/C25H19ClF3N3O2/c1-14-11-15(23(28)29)9-10-18(14)20(27)13-30-24(33)22-19-7-2-3-8-21(19)31-32-25(22)34-17-6-4-5-16(26)12-17/h2-12,20,23H,13H2,1H3,(H,30,33)/t20-/m0/s1
InChIKeyARGGDXFHHMCPGA-FQEVSTJZSA-N
MW485.89 g/mol
LogP6.76
Rot. Bonds7

About 3-(3-chlorophenoxy)-N-[(2R)-2-[4-(difluoromethyl)-2-methylphenyl]-2-fluoroethyl]cinnoline-4-carboxamide

3-(3-chlorophenoxy)-N-[(2R)-2-[4-(difluoromethyl)-2-methylphenyl]-2-fluoroethyl]cinnoline-4-carboxamide (PubChem CID 162357694) has the molecular formula C25H19ClF3N3O2 and a molecular weight of 485.89 g/mol. Its IUPAC name is 3-(3-chlorophenoxy)-N-[(2R)-2-[4-(difluoromethyl)-2-methylphenyl]-2-fluoroethyl]cinnoline-4-carboxamide.

Molecular Properties

Compound Name3-(3-chlorophenoxy)-N-[(2R)-2-[4-(difluoromethyl)-2-methylphenyl]-2-fluoroethyl]cinnoline-4-carboxamide
PubChem CID162357694
Molecular FormulaC25H19ClF3N3O2
Molecular Weight485.89 g/mol
Exact Mass485.11
IUPAC Name3-(3-chlorophenoxy)-N-[(2R)-2-[4-(difluoromethyl)-2-methylphenyl]-2-fluoroethyl]cinnoline-4-carboxamide
SMILESCc1cc(C(F)F)ccc1[C@@H](F)CNC(=O)c1c(Oc2cccc(Cl)c2)nnc2ccccc12
InChIInChI=1S/C25H19ClF3N3O2/c1-14-11-15(23(28)29)9-10-18(14)20(27)13-30-24(33)22-19-7-2-3-8-21(19)31-32-25(22)34-17-6-4-5-16(26)12-17/h2-12,20,23H,13H2,1H3,(H,30,33)/t20-/m0/s1
InChIKeyARGGDXFHHMCPGA-FQEVSTJZSA-N
XLogP6.76
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.89
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenoxy)-N-[(2R)-2-[4-(difluoromethyl)-2-methylphenyl]-2-fluoroethyl]cinnoline-4-carboxamide?
The IUPAC name of 3-(3-chlorophenoxy)-N-[(2R)-2-[4-(difluoromethyl)-2-methylphenyl]-2-fluoroethyl]cinnoline-4-carboxamide (CID 162357694) is 3-(3-chlorophenoxy)-N-[(2R)-2-[4-(difluoromethyl)-2-methylphenyl]-2-fluoroethyl]cinnoline-4-carboxamide.
What is the SMILES notation for 3-(3-chlorophenoxy)-N-[(2R)-2-[4-(difluoromethyl)-2-methylphenyl]-2-fluoroethyl]cinnoline-4-carboxamide?
The canonical SMILES for 3-(3-chlorophenoxy)-N-[(2R)-2-[4-(difluoromethyl)-2-methylphenyl]-2-fluoroethyl]cinnoline-4-carboxamide is Cc1cc(C(F)F)ccc1[C@@H](F)CNC(=O)c1c(Oc2cccc(Cl)c2)nnc2ccccc12.
What is the InChIKey of 3-(3-chlorophenoxy)-N-[(2R)-2-[4-(difluoromethyl)-2-methylphenyl]-2-fluoroethyl]cinnoline-4-carboxamide?
The InChIKey is ARGGDXFHHMCPGA-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H19ClF3N3O2/c1-14-11-15(23(28)29)9-10-18(14)20(27)13-30-24(33)22-19-7-2-3-8-21(19)31-32-25(22)34-17-6-4-5-16(26)12-17/h2-12,20,23H,13H2,1H3,(H,30,33)/t20-/m0/s1.
What are the key properties of 3-(3-chlorophenoxy)-N-[(2R)-2-[4-(difluoromethyl)-2-methylphenyl]-2-fluoroethyl]cinnoline-4-carboxamide?
3-(3-chlorophenoxy)-N-[(2R)-2-[4-(difluoromethyl)-2-methylphenyl]-2-fluoroethyl]cinnoline-4-carboxamide has a molecular weight of 485.89 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenoxy)-N-[(2R)-2-[4-(difluoromethyl)-2-methylphenyl]-2-fluoroethyl]cinnoline-4-carboxamide is sourced from PubChem (CID 162357694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).