(4S)-4-(3-chloro-4-methoxyphenyl)-4-[4-fluoro-3-(5-methoxy-3-pyridinyl)phenyl]-5H-1,3-oxazol-2-amine

C22H19ClFN3O3 — CID 67345997

IUPAC(4S)-4-(3-chloro-4-methoxyphenyl)-4-[4-fluoro-3-(5-methoxy-3-pyridinyl)phenyl]-5H-1,3-oxazol-2-amine
SMILESCOc1cncc(-c2cc([C@]3(c4ccc(OC)c(Cl)c4)COC(N)=N3)ccc2F)c1
InChIInChI=1S/C22H19ClFN3O3/c1-28-16-7-13(10-26-11-16)17-8-14(3-5-19(17)24)22(12-30-21(25)27-22)15-4-6-20(29-2)18(23)9-15/h3-11H,12H2,1-2H3,(H2,25,27)/t22-/m0/s1
InChIKeyWAIUSJHWWLKUTA-QFIPXVFZSA-N
MW427.86 g/mol
LogP4.15
Rot. Bonds5

About (4S)-4-(3-chloro-4-methoxyphenyl)-4-[4-fluoro-3-(5-methoxy-3-pyridinyl)phenyl]-5H-1,3-oxazol-2-amine

(4S)-4-(3-chloro-4-methoxyphenyl)-4-[4-fluoro-3-(5-methoxy-3-pyridinyl)phenyl]-5H-1,3-oxazol-2-amine (PubChem CID 67345997) has the molecular formula C22H19ClFN3O3 and a molecular weight of 427.86 g/mol. Its IUPAC name is (4S)-4-(3-chloro-4-methoxyphenyl)-4-[4-fluoro-3-(5-methoxy-3-pyridinyl)phenyl]-5H-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-(3-chloro-4-methoxyphenyl)-4-[4-fluoro-3-(5-methoxy-3-pyridinyl)phenyl]-5H-1,3-oxazol-2-amine
PubChem CID67345997
Molecular FormulaC22H19ClFN3O3
Molecular Weight427.86 g/mol
Exact Mass427.11
IUPAC Name(4S)-4-(3-chloro-4-methoxyphenyl)-4-[4-fluoro-3-(5-methoxy-3-pyridinyl)phenyl]-5H-1,3-oxazol-2-amine
SMILESCOc1cncc(-c2cc([C@]3(c4ccc(OC)c(Cl)c4)COC(N)=N3)ccc2F)c1
InChIInChI=1S/C22H19ClFN3O3/c1-28-16-7-13(10-26-11-16)17-8-14(3-5-19(17)24)22(12-30-21(25)27-22)15-4-6-20(29-2)18(23)9-15/h3-11H,12H2,1-2H3,(H2,25,27)/t22-/m0/s1
InChIKeyWAIUSJHWWLKUTA-QFIPXVFZSA-N
XLogP4.15
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.86
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-chloro-4-methoxyphenyl)-4-[4-fluoro-3-(5-methoxy-3-pyridinyl)phenyl]-5H-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-(3-chloro-4-methoxyphenyl)-4-[4-fluoro-3-(5-methoxy-3-pyridinyl)phenyl]-5H-1,3-oxazol-2-amine (CID 67345997) is (4S)-4-(3-chloro-4-methoxyphenyl)-4-[4-fluoro-3-(5-methoxy-3-pyridinyl)phenyl]-5H-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-(3-chloro-4-methoxyphenyl)-4-[4-fluoro-3-(5-methoxy-3-pyridinyl)phenyl]-5H-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-(3-chloro-4-methoxyphenyl)-4-[4-fluoro-3-(5-methoxy-3-pyridinyl)phenyl]-5H-1,3-oxazol-2-amine is COc1cncc(-c2cc([C@]3(c4ccc(OC)c(Cl)c4)COC(N)=N3)ccc2F)c1.
What is the InChIKey of (4S)-4-(3-chloro-4-methoxyphenyl)-4-[4-fluoro-3-(5-methoxy-3-pyridinyl)phenyl]-5H-1,3-oxazol-2-amine?
The InChIKey is WAIUSJHWWLKUTA-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H19ClFN3O3/c1-28-16-7-13(10-26-11-16)17-8-14(3-5-19(17)24)22(12-30-21(25)27-22)15-4-6-20(29-2)18(23)9-15/h3-11H,12H2,1-2H3,(H2,25,27)/t22-/m0/s1.
What are the key properties of (4S)-4-(3-chloro-4-methoxyphenyl)-4-[4-fluoro-3-(5-methoxy-3-pyridinyl)phenyl]-5H-1,3-oxazol-2-amine?
(4S)-4-(3-chloro-4-methoxyphenyl)-4-[4-fluoro-3-(5-methoxy-3-pyridinyl)phenyl]-5H-1,3-oxazol-2-amine has a molecular weight of 427.86 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-chloro-4-methoxyphenyl)-4-[4-fluoro-3-(5-methoxy-3-pyridinyl)phenyl]-5H-1,3-oxazol-2-amine is sourced from PubChem (CID 67345997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).