2-N-[(3-chlorophenyl)methyl]-4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazole-2,4-diamine

C21H17ClF2N4O — CID 10409569

IUPAC2-N-[(3-chlorophenyl)methyl]-4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazole-2,4-diamine
SMILESFC(F)(CNc1cccc2oc(NCc3cccc(Cl)c3)nc12)c1ccccn1
InChIInChI=1S/C21H17ClF2N4O/c22-15-6-3-5-14(11-15)12-26-20-28-19-16(7-4-8-17(19)29-20)27-13-21(23,24)18-9-1-2-10-25-18/h1-11,27H,12-13H2,(H,26,28)
InChIKeyVFKUMQKRGBCEKF-UHFFFAOYSA-N
MW414.84 g/mol
LogP5.69
Rot. Bonds7

About 2-N-[(3-chlorophenyl)methyl]-4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazole-2,4-diamine

2-N-[(3-chlorophenyl)methyl]-4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazole-2,4-diamine (PubChem CID 10409569) has the molecular formula C21H17ClF2N4O and a molecular weight of 414.84 g/mol. Its IUPAC name is 2-N-[(3-chlorophenyl)methyl]-4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[(3-chlorophenyl)methyl]-4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazole-2,4-diamine
PubChem CID10409569
Molecular FormulaC21H17ClF2N4O
Molecular Weight414.84 g/mol
Exact Mass414.11
IUPAC Name2-N-[(3-chlorophenyl)methyl]-4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazole-2,4-diamine
SMILESFC(F)(CNc1cccc2oc(NCc3cccc(Cl)c3)nc12)c1ccccn1
InChIInChI=1S/C21H17ClF2N4O/c22-15-6-3-5-14(11-15)12-26-20-28-19-16(7-4-8-17(19)29-20)27-13-21(23,24)18-9-1-2-10-25-18/h1-11,27H,12-13H2,(H,26,28)
InChIKeyVFKUMQKRGBCEKF-UHFFFAOYSA-N
XLogP5.69
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.84
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-chlorophenyl)methyl]-4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazole-2,4-diamine?
The IUPAC name of 2-N-[(3-chlorophenyl)methyl]-4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazole-2,4-diamine (CID 10409569) is 2-N-[(3-chlorophenyl)methyl]-4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazole-2,4-diamine.
What is the SMILES notation for 2-N-[(3-chlorophenyl)methyl]-4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazole-2,4-diamine?
The canonical SMILES for 2-N-[(3-chlorophenyl)methyl]-4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazole-2,4-diamine is FC(F)(CNc1cccc2oc(NCc3cccc(Cl)c3)nc12)c1ccccn1.
What is the InChIKey of 2-N-[(3-chlorophenyl)methyl]-4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazole-2,4-diamine?
The InChIKey is VFKUMQKRGBCEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N4O/c22-15-6-3-5-14(11-15)12-26-20-28-19-16(7-4-8-17(19)29-20)27-13-21(23,24)18-9-1-2-10-25-18/h1-11,27H,12-13H2,(H,26,28).
What are the key properties of 2-N-[(3-chlorophenyl)methyl]-4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazole-2,4-diamine?
2-N-[(3-chlorophenyl)methyl]-4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazole-2,4-diamine has a molecular weight of 414.84 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-chlorophenyl)methyl]-4-N-(2,2-difluoro-2-pyridin-2-ylethyl)-1,3-benzoxazole-2,4-diamine is sourced from PubChem (CID 10409569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).