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

C20H14Cl2FN3O — CID 121264321

IUPACN-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-6-methyl-1,3-benzoxazol-2-amine
SMILESCc1ccc2nc(N[C@@H](c3ccc(Cl)cc3)c3ncc(Cl)cc3F)oc2c1
InChIInChI=1S/C20H14Cl2FN3O/c1-11-2-7-16-17(8-11)27-20(25-16)26-18(12-3-5-13(21)6-4-12)19-15(23)9-14(22)10-24-19/h2-10,18H,1H3,(H,25,26)/t18-/m0/s1
InChIKeyABTPCBNYQRTWKF-SFHVURJKSA-N
MW402.26 g/mol
LogP6.18
Rot. Bonds4

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

N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-6-methyl-1,3-benzoxazol-2-amine (PubChem CID 121264321) has the molecular formula C20H14Cl2FN3O and a molecular weight of 402.26 g/mol. Its IUPAC name is N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-6-methyl-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-6-methyl-1,3-benzoxazol-2-amine
PubChem CID121264321
Molecular FormulaC20H14Cl2FN3O
Molecular Weight402.26 g/mol
Exact Mass401.05
IUPAC NameN-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-6-methyl-1,3-benzoxazol-2-amine
SMILESCc1ccc2nc(N[C@@H](c3ccc(Cl)cc3)c3ncc(Cl)cc3F)oc2c1
InChIInChI=1S/C20H14Cl2FN3O/c1-11-2-7-16-17(8-11)27-20(25-16)26-18(12-3-5-13(21)6-4-12)19-15(23)9-14(22)10-24-19/h2-10,18H,1H3,(H,25,26)/t18-/m0/s1
InChIKeyABTPCBNYQRTWKF-SFHVURJKSA-N
XLogP6.18
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.26
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-6-methyl-1,3-benzoxazol-2-amine?
The IUPAC name of N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-6-methyl-1,3-benzoxazol-2-amine (CID 121264321) is N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-6-methyl-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-6-methyl-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-6-methyl-1,3-benzoxazol-2-amine is Cc1ccc2nc(N[C@@H](c3ccc(Cl)cc3)c3ncc(Cl)cc3F)oc2c1.
What is the InChIKey of N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-6-methyl-1,3-benzoxazol-2-amine?
The InChIKey is ABTPCBNYQRTWKF-SFHVURJKSA-N. The full InChI is InChI=1S/C20H14Cl2FN3O/c1-11-2-7-16-17(8-11)27-20(25-16)26-18(12-3-5-13(21)6-4-12)19-15(23)9-14(22)10-24-19/h2-10,18H,1H3,(H,25,26)/t18-/m0/s1.
What are the key properties of N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-6-methyl-1,3-benzoxazol-2-amine?
N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-6-methyl-1,3-benzoxazol-2-amine has a molecular weight of 402.26 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-6-methyl-1,3-benzoxazol-2-amine is sourced from PubChem (CID 121264321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).