(4S)-4-[3-(5-chloro-3-pyridinyl)phenyl]-4-[4-(difluoromethoxy)-3-fluorophenyl]-5H-1,3-oxazol-2-amine

C21H15ClF3N3O2 — CID 67347653

IUPAC(4S)-4-[3-(5-chloro-3-pyridinyl)phenyl]-4-[4-(difluoromethoxy)-3-fluorophenyl]-5H-1,3-oxazol-2-amine
SMILESNC1=N[C@@](c2cccc(-c3cncc(Cl)c3)c2)(c2ccc(OC(F)F)c(F)c2)CO1
InChIInChI=1S/C21H15ClF3N3O2/c22-16-7-13(9-27-10-16)12-2-1-3-14(6-12)21(11-29-20(26)28-21)15-4-5-18(17(23)8-15)30-19(24)25/h1-10,19H,11H2,(H2,26,28)/t21-/m0/s1
InChIKeyCXBUEKQSGDPKFH-NRFANRHFSA-N
MW433.82 g/mol
LogP4.73
Rot. Bonds5

About (4S)-4-[3-(5-chloro-3-pyridinyl)phenyl]-4-[4-(difluoromethoxy)-3-fluorophenyl]-5H-1,3-oxazol-2-amine

(4S)-4-[3-(5-chloro-3-pyridinyl)phenyl]-4-[4-(difluoromethoxy)-3-fluorophenyl]-5H-1,3-oxazol-2-amine (PubChem CID 67347653) has the molecular formula C21H15ClF3N3O2 and a molecular weight of 433.82 g/mol. Its IUPAC name is (4S)-4-[3-(5-chloro-3-pyridinyl)phenyl]-4-[4-(difluoromethoxy)-3-fluorophenyl]-5H-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[3-(5-chloro-3-pyridinyl)phenyl]-4-[4-(difluoromethoxy)-3-fluorophenyl]-5H-1,3-oxazol-2-amine
PubChem CID67347653
Molecular FormulaC21H15ClF3N3O2
Molecular Weight433.82 g/mol
Exact Mass433.08
IUPAC Name(4S)-4-[3-(5-chloro-3-pyridinyl)phenyl]-4-[4-(difluoromethoxy)-3-fluorophenyl]-5H-1,3-oxazol-2-amine
SMILESNC1=N[C@@](c2cccc(-c3cncc(Cl)c3)c2)(c2ccc(OC(F)F)c(F)c2)CO1
InChIInChI=1S/C21H15ClF3N3O2/c22-16-7-13(9-27-10-16)12-2-1-3-14(6-12)21(11-29-20(26)28-21)15-4-5-18(17(23)8-15)30-19(24)25/h1-10,19H,11H2,(H2,26,28)/t21-/m0/s1
InChIKeyCXBUEKQSGDPKFH-NRFANRHFSA-N
XLogP4.73
TPSA69.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.82
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-(5-chloro-3-pyridinyl)phenyl]-4-[4-(difluoromethoxy)-3-fluorophenyl]-5H-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[3-(5-chloro-3-pyridinyl)phenyl]-4-[4-(difluoromethoxy)-3-fluorophenyl]-5H-1,3-oxazol-2-amine (CID 67347653) is (4S)-4-[3-(5-chloro-3-pyridinyl)phenyl]-4-[4-(difluoromethoxy)-3-fluorophenyl]-5H-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[3-(5-chloro-3-pyridinyl)phenyl]-4-[4-(difluoromethoxy)-3-fluorophenyl]-5H-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[3-(5-chloro-3-pyridinyl)phenyl]-4-[4-(difluoromethoxy)-3-fluorophenyl]-5H-1,3-oxazol-2-amine is NC1=N[C@@](c2cccc(-c3cncc(Cl)c3)c2)(c2ccc(OC(F)F)c(F)c2)CO1.
What is the InChIKey of (4S)-4-[3-(5-chloro-3-pyridinyl)phenyl]-4-[4-(difluoromethoxy)-3-fluorophenyl]-5H-1,3-oxazol-2-amine?
The InChIKey is CXBUEKQSGDPKFH-NRFANRHFSA-N. The full InChI is InChI=1S/C21H15ClF3N3O2/c22-16-7-13(9-27-10-16)12-2-1-3-14(6-12)21(11-29-20(26)28-21)15-4-5-18(17(23)8-15)30-19(24)25/h1-10,19H,11H2,(H2,26,28)/t21-/m0/s1.
What are the key properties of (4S)-4-[3-(5-chloro-3-pyridinyl)phenyl]-4-[4-(difluoromethoxy)-3-fluorophenyl]-5H-1,3-oxazol-2-amine?
(4S)-4-[3-(5-chloro-3-pyridinyl)phenyl]-4-[4-(difluoromethoxy)-3-fluorophenyl]-5H-1,3-oxazol-2-amine has a molecular weight of 433.82 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-(5-chloro-3-pyridinyl)phenyl]-4-[4-(difluoromethoxy)-3-fluorophenyl]-5H-1,3-oxazol-2-amine is sourced from PubChem (CID 67347653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).