(4S,5S)-2-(3,5-dichloro-4-pyridinyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;(4R,5R)-2-(3,5-dichloro-4-pyridinyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole

C44H30Cl4F6N4O4 — CID 159002932

IUPAC(4S,5S)-2-(3,5-dichloro-4-pyridinyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;(4R,5R)-2-(3,5-dichloro-4-pyridinyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
SMILESC[C@@H]1OC(c2c(Cl)cncc2Cl)=N[C@H]1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.C[C@H]1OC(c2c(Cl)cncc2Cl)=N[C@@H]1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/2C22H15Cl2F3N2O2/c2*1-12-20(29-21(30-12)19-17(23)10-28-11-18(19)24)15-4-2-13(3-5-15)14-6-8-16(9-7-14)31-22(25,26)27/h2*2-12,20H,1H3/t2*12-,20+/m10/s1
InChIKeyJROGQUBRPQWQDG-NYCKMDMYSA-N
MW934.55 g/mol
LogP13.72
Rot. Bonds8

About (4S,5S)-2-(3,5-dichloro-4-pyridinyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;(4R,5R)-2-(3,5-dichloro-4-pyridinyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole

(4S,5S)-2-(3,5-dichloro-4-pyridinyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;(4R,5R)-2-(3,5-dichloro-4-pyridinyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole (PubChem CID 159002932) has the molecular formula C44H30Cl4F6N4O4 and a molecular weight of 934.55 g/mol. Its IUPAC name is (4S,5S)-2-(3,5-dichloro-4-pyridinyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;(4R,5R)-2-(3,5-dichloro-4-pyridinyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5S)-2-(3,5-dichloro-4-pyridinyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;(4R,5R)-2-(3,5-dichloro-4-pyridinyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
PubChem CID159002932
Molecular FormulaC44H30Cl4F6N4O4
Molecular Weight934.55 g/mol
Exact Mass932.09
IUPAC Name(4S,5S)-2-(3,5-dichloro-4-pyridinyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;(4R,5R)-2-(3,5-dichloro-4-pyridinyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
SMILESC[C@@H]1OC(c2c(Cl)cncc2Cl)=N[C@H]1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.C[C@H]1OC(c2c(Cl)cncc2Cl)=N[C@@H]1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/2C22H15Cl2F3N2O2/c2*1-12-20(29-21(30-12)19-17(23)10-28-11-18(19)24)15-4-2-13(3-5-15)14-6-8-16(9-7-14)31-22(25,26)27/h2*2-12,20H,1H3/t2*12-,20+/m10/s1
InChIKeyJROGQUBRPQWQDG-NYCKMDMYSA-N
XLogP13.72
TPSA87.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.55
LogP ≤ 513.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4S,5S)-2-(3,5-dichloro-4-pyridinyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;(4R,5R)-2-(3,5-dichloro-4-pyridinyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole with MolForge

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Related Compounds

(5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 147993167
(4S,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;(4R,5R)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 159478693
(4R,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 59069409
(4R,5S)-4-[4-(4-chlorophenyl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole
CID 59069415
(4S,5R)-4-[4-(4-chlorophenyl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole
CID 59069441
(4R,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 12056922
(4S,5S)-2-(2,6-difluorophenyl)-4-[4-(4-ethoxyphenyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole
CID 59069407
(5R)-2-(2,6-difluorophenyl)-5-methyl-4-(4-phenylphenyl)-4,5-dihydro-1,3-oxazole
CID 142199838
(4S,5R)-2-(2,6-difluorophenyl)-5-methyl-4-(4-methylphenyl)-4,5-dihydro-1,3-oxazole
CID 142199826
(4R,5R)-4-(4-bromophenyl)-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole
CID 12056913
methyl 5-(2-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole-3-carboxylate
CID 23596520
(4S,5S)-4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-2-(2,6-difluorophenyl)-5-methyl-4,5-dihydro-1,3-oxazole
CID 59069376

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-(3,5-dichloro-4-pyridinyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;(4R,5R)-2-(3,5-dichloro-4-pyridinyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5S)-2-(3,5-dichloro-4-pyridinyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;(4R,5R)-2-(3,5-dichloro-4-pyridinyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole (CID 159002932) is (4S,5S)-2-(3,5-dichloro-4-pyridinyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;(4R,5R)-2-(3,5-dichloro-4-pyridinyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5S)-2-(3,5-dichloro-4-pyridinyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;(4R,5R)-2-(3,5-dichloro-4-pyridinyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5S)-2-(3,5-dichloro-4-pyridinyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;(4R,5R)-2-(3,5-dichloro-4-pyridinyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole is C[C@@H]1OC(c2c(Cl)cncc2Cl)=N[C@H]1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.C[C@H]1OC(c2c(Cl)cncc2Cl)=N[C@@H]1c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of (4S,5S)-2-(3,5-dichloro-4-pyridinyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;(4R,5R)-2-(3,5-dichloro-4-pyridinyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is JROGQUBRPQWQDG-NYCKMDMYSA-N. The full InChI is InChI=1S/2C22H15Cl2F3N2O2/c2*1-12-20(29-21(30-12)19-17(23)10-28-11-18(19)24)15-4-2-13(3-5-15)14-6-8-16(9-7-14)31-22(25,26)27/h2*2-12,20H,1H3/t2*12-,20+/m10/s1.
What are the key properties of (4S,5S)-2-(3,5-dichloro-4-pyridinyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;(4R,5R)-2-(3,5-dichloro-4-pyridinyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole?
(4S,5S)-2-(3,5-dichloro-4-pyridinyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;(4R,5R)-2-(3,5-dichloro-4-pyridinyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 934.55 g/mol, XLogP of 13.72, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2-(3,5-dichloro-4-pyridinyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;(4R,5R)-2-(3,5-dichloro-4-pyridinyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 159002932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).