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

C22H17ClF3N3O2 — CID 67346339

IUPAC(4S)-4-[3-(5-chloro-3-pyridinyl)-4-fluorophenyl]-4-[4-(difluoromethoxy)-3-methylphenyl]-5H-1,3-oxazol-2-amine
SMILESCc1cc([C@]2(c3ccc(F)c(-c4cncc(Cl)c4)c3)COC(N)=N2)ccc1OC(F)F
InChIInChI=1S/C22H17ClF3N3O2/c1-12-6-14(3-5-19(12)31-20(25)26)22(11-30-21(27)29-22)15-2-4-18(24)17(8-15)13-7-16(23)10-28-9-13/h2-10,20H,11H2,1H3,(H2,27,29)/t22-/m0/s1
InChIKeyJQAHMHXPBQAVCC-QFIPXVFZSA-N
MW447.84 g/mol
LogP5.04
Rot. Bonds5

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

(4S)-4-[3-(5-chloro-3-pyridinyl)-4-fluorophenyl]-4-[4-(difluoromethoxy)-3-methylphenyl]-5H-1,3-oxazol-2-amine (PubChem CID 67346339) has the molecular formula C22H17ClF3N3O2 and a molecular weight of 447.84 g/mol. Its IUPAC name is (4S)-4-[3-(5-chloro-3-pyridinyl)-4-fluorophenyl]-4-[4-(difluoromethoxy)-3-methylphenyl]-5H-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[3-(5-chloro-3-pyridinyl)-4-fluorophenyl]-4-[4-(difluoromethoxy)-3-methylphenyl]-5H-1,3-oxazol-2-amine
PubChem CID67346339
Molecular FormulaC22H17ClF3N3O2
Molecular Weight447.84 g/mol
Exact Mass447.10
IUPAC Name(4S)-4-[3-(5-chloro-3-pyridinyl)-4-fluorophenyl]-4-[4-(difluoromethoxy)-3-methylphenyl]-5H-1,3-oxazol-2-amine
SMILESCc1cc([C@]2(c3ccc(F)c(-c4cncc(Cl)c4)c3)COC(N)=N2)ccc1OC(F)F
InChIInChI=1S/C22H17ClF3N3O2/c1-12-6-14(3-5-19(12)31-20(25)26)22(11-30-21(27)29-22)15-2-4-18(24)17(8-15)13-7-16(23)10-28-9-13/h2-10,20H,11H2,1H3,(H2,27,29)/t22-/m0/s1
InChIKeyJQAHMHXPBQAVCC-QFIPXVFZSA-N
XLogP5.04
TPSA69.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.84
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-4-[3-(5-chloro-3-pyridinyl)-4-fluorophenyl]-4-[4-(difluoromethoxy)-3-methylphenyl]-5H-1,3-oxazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-(5-chloro-3-pyridinyl)-4-fluorophenyl]-4-[4-(difluoromethoxy)-3-methylphenyl]-5H-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[3-(5-chloro-3-pyridinyl)-4-fluorophenyl]-4-[4-(difluoromethoxy)-3-methylphenyl]-5H-1,3-oxazol-2-amine (CID 67346339) is (4S)-4-[3-(5-chloro-3-pyridinyl)-4-fluorophenyl]-4-[4-(difluoromethoxy)-3-methylphenyl]-5H-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[3-(5-chloro-3-pyridinyl)-4-fluorophenyl]-4-[4-(difluoromethoxy)-3-methylphenyl]-5H-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[3-(5-chloro-3-pyridinyl)-4-fluorophenyl]-4-[4-(difluoromethoxy)-3-methylphenyl]-5H-1,3-oxazol-2-amine is Cc1cc([C@]2(c3ccc(F)c(-c4cncc(Cl)c4)c3)COC(N)=N2)ccc1OC(F)F.
What is the InChIKey of (4S)-4-[3-(5-chloro-3-pyridinyl)-4-fluorophenyl]-4-[4-(difluoromethoxy)-3-methylphenyl]-5H-1,3-oxazol-2-amine?
The InChIKey is JQAHMHXPBQAVCC-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H17ClF3N3O2/c1-12-6-14(3-5-19(12)31-20(25)26)22(11-30-21(27)29-22)15-2-4-18(24)17(8-15)13-7-16(23)10-28-9-13/h2-10,20H,11H2,1H3,(H2,27,29)/t22-/m0/s1.
What are the key properties of (4S)-4-[3-(5-chloro-3-pyridinyl)-4-fluorophenyl]-4-[4-(difluoromethoxy)-3-methylphenyl]-5H-1,3-oxazol-2-amine?
(4S)-4-[3-(5-chloro-3-pyridinyl)-4-fluorophenyl]-4-[4-(difluoromethoxy)-3-methylphenyl]-5H-1,3-oxazol-2-amine has a molecular weight of 447.84 g/mol, XLogP of 5.04, 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)-4-fluorophenyl]-4-[4-(difluoromethoxy)-3-methylphenyl]-5H-1,3-oxazol-2-amine is sourced from PubChem (CID 67346339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).