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

C19H11Cl3FN3O — CID 121264374

IUPAC6-chloro-N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-1,3-benzoxazol-2-amine
SMILESFc1cc(Cl)cnc1[C@@H](Nc1nc2ccc(Cl)cc2o1)c1ccc(Cl)cc1
InChIInChI=1S/C19H11Cl3FN3O/c20-11-3-1-10(2-4-11)17(18-14(23)7-13(22)9-24-18)26-19-25-15-6-5-12(21)8-16(15)27-19/h1-9,17H,(H,25,26)/t17-/m0/s1
InChIKeyPJFAXNXMPMOEFZ-KRWDZBQOSA-N
MW422.67 g/mol
LogP6.52
Rot. Bonds4

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

6-chloro-N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-1,3-benzoxazol-2-amine (PubChem CID 121264374) has the molecular formula C19H11Cl3FN3O and a molecular weight of 422.67 g/mol. Its IUPAC name is 6-chloro-N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name6-chloro-N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-1,3-benzoxazol-2-amine
PubChem CID121264374
Molecular FormulaC19H11Cl3FN3O
Molecular Weight422.67 g/mol
Exact Mass421.00
IUPAC Name6-chloro-N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-1,3-benzoxazol-2-amine
SMILESFc1cc(Cl)cnc1[C@@H](Nc1nc2ccc(Cl)cc2o1)c1ccc(Cl)cc1
InChIInChI=1S/C19H11Cl3FN3O/c20-11-3-1-10(2-4-11)17(18-14(23)7-13(22)9-24-18)26-19-25-15-6-5-12(21)8-16(15)27-19/h1-9,17H,(H,25,26)/t17-/m0/s1
InChIKeyPJFAXNXMPMOEFZ-KRWDZBQOSA-N
XLogP6.52
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.67
LogP ≤ 56.52
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)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-1,3-benzoxazol-2-amine?
The IUPAC name of 6-chloro-N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-1,3-benzoxazol-2-amine (CID 121264374) is 6-chloro-N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 6-chloro-N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 6-chloro-N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-1,3-benzoxazol-2-amine is Fc1cc(Cl)cnc1[C@@H](Nc1nc2ccc(Cl)cc2o1)c1ccc(Cl)cc1.
What is the InChIKey of 6-chloro-N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-1,3-benzoxazol-2-amine?
The InChIKey is PJFAXNXMPMOEFZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H11Cl3FN3O/c20-11-3-1-10(2-4-11)17(18-14(23)7-13(22)9-24-18)26-19-25-15-6-5-12(21)8-16(15)27-19/h1-9,17H,(H,25,26)/t17-/m0/s1.
What are the key properties of 6-chloro-N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-1,3-benzoxazol-2-amine?
6-chloro-N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-1,3-benzoxazol-2-amine has a molecular weight of 422.67 g/mol, XLogP of 6.52, 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)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 121264374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).