6-chloro-N-[(S)-(4-chloro-3-fluorophenyl)-(5-chloro-3-fluoro-2-pyridinyl)methyl]-1,3-benzoxazol-2-amine

C19H10Cl3F2N3O — CID 130288166

IUPAC6-chloro-N-[(S)-(4-chloro-3-fluorophenyl)-(5-chloro-3-fluoro-2-pyridinyl)methyl]-1,3-benzoxazol-2-amine
SMILESFc1cc([C@H](Nc2nc3ccc(Cl)cc3o2)c2ncc(Cl)cc2F)ccc1Cl
InChIInChI=1S/C19H10Cl3F2N3O/c20-10-2-4-15-16(7-10)28-19(26-15)27-17(9-1-3-12(22)13(23)5-9)18-14(24)6-11(21)8-25-18/h1-8,17H,(H,26,27)/t17-/m0/s1
InChIKeyKOLOJHLHPQFMTO-KRWDZBQOSA-N
MW440.66 g/mol
LogP6.66
Rot. Bonds4

About 6-chloro-N-[(S)-(4-chloro-3-fluorophenyl)-(5-chloro-3-fluoro-2-pyridinyl)methyl]-1,3-benzoxazol-2-amine

6-chloro-N-[(S)-(4-chloro-3-fluorophenyl)-(5-chloro-3-fluoro-2-pyridinyl)methyl]-1,3-benzoxazol-2-amine (PubChem CID 130288166) has the molecular formula C19H10Cl3F2N3O and a molecular weight of 440.66 g/mol. Its IUPAC name is 6-chloro-N-[(S)-(4-chloro-3-fluorophenyl)-(5-chloro-3-fluoro-2-pyridinyl)methyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name6-chloro-N-[(S)-(4-chloro-3-fluorophenyl)-(5-chloro-3-fluoro-2-pyridinyl)methyl]-1,3-benzoxazol-2-amine
PubChem CID130288166
Molecular FormulaC19H10Cl3F2N3O
Molecular Weight440.66 g/mol
Exact Mass438.99
IUPAC Name6-chloro-N-[(S)-(4-chloro-3-fluorophenyl)-(5-chloro-3-fluoro-2-pyridinyl)methyl]-1,3-benzoxazol-2-amine
SMILESFc1cc([C@H](Nc2nc3ccc(Cl)cc3o2)c2ncc(Cl)cc2F)ccc1Cl
InChIInChI=1S/C19H10Cl3F2N3O/c20-10-2-4-15-16(7-10)28-19(26-15)27-17(9-1-3-12(22)13(23)5-9)18-14(24)6-11(21)8-25-18/h1-8,17H,(H,26,27)/t17-/m0/s1
InChIKeyKOLOJHLHPQFMTO-KRWDZBQOSA-N
XLogP6.66
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.66
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(S)-(4-chloro-3-fluorophenyl)-(5-chloro-3-fluoro-2-pyridinyl)methyl]-1,3-benzoxazol-2-amine?
The IUPAC name of 6-chloro-N-[(S)-(4-chloro-3-fluorophenyl)-(5-chloro-3-fluoro-2-pyridinyl)methyl]-1,3-benzoxazol-2-amine (CID 130288166) is 6-chloro-N-[(S)-(4-chloro-3-fluorophenyl)-(5-chloro-3-fluoro-2-pyridinyl)methyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 6-chloro-N-[(S)-(4-chloro-3-fluorophenyl)-(5-chloro-3-fluoro-2-pyridinyl)methyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 6-chloro-N-[(S)-(4-chloro-3-fluorophenyl)-(5-chloro-3-fluoro-2-pyridinyl)methyl]-1,3-benzoxazol-2-amine is Fc1cc([C@H](Nc2nc3ccc(Cl)cc3o2)c2ncc(Cl)cc2F)ccc1Cl.
What is the InChIKey of 6-chloro-N-[(S)-(4-chloro-3-fluorophenyl)-(5-chloro-3-fluoro-2-pyridinyl)methyl]-1,3-benzoxazol-2-amine?
The InChIKey is KOLOJHLHPQFMTO-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H10Cl3F2N3O/c20-10-2-4-15-16(7-10)28-19(26-15)27-17(9-1-3-12(22)13(23)5-9)18-14(24)6-11(21)8-25-18/h1-8,17H,(H,26,27)/t17-/m0/s1.
What are the key properties of 6-chloro-N-[(S)-(4-chloro-3-fluorophenyl)-(5-chloro-3-fluoro-2-pyridinyl)methyl]-1,3-benzoxazol-2-amine?
6-chloro-N-[(S)-(4-chloro-3-fluorophenyl)-(5-chloro-3-fluoro-2-pyridinyl)methyl]-1,3-benzoxazol-2-amine has a molecular weight of 440.66 g/mol, XLogP of 6.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(S)-(4-chloro-3-fluorophenyl)-(5-chloro-3-fluoro-2-pyridinyl)methyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 130288166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).