(4R)-4-[3,5-bis(trifluoromethyl)phenyl]-2-naphthalen-1-yl-4,5-dihydro-1,3-oxazole

C21H13F6NO — CID 146025891

IUPAC(4R)-4-[3,5-bis(trifluoromethyl)phenyl]-2-naphthalen-1-yl-4,5-dihydro-1,3-oxazole
SMILESFC(F)(F)c1cc([C@@H]2COC(c3cccc4ccccc34)=N2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H13F6NO/c22-20(23,24)14-8-13(9-15(10-14)21(25,26)27)18-11-29-19(28-18)17-7-3-5-12-4-1-2-6-16(12)17/h1-10,18H,11H2/t18-/m0/s1
InChIKeyKSFYVWMTMIXECV-SFHVURJKSA-N
MW409.33 g/mol
LogP6.40
Rot. Bonds2

About (4R)-4-[3,5-bis(trifluoromethyl)phenyl]-2-naphthalen-1-yl-4,5-dihydro-1,3-oxazole

(4R)-4-[3,5-bis(trifluoromethyl)phenyl]-2-naphthalen-1-yl-4,5-dihydro-1,3-oxazole (PubChem CID 146025891) has the molecular formula C21H13F6NO and a molecular weight of 409.33 g/mol. Its IUPAC name is (4R)-4-[3,5-bis(trifluoromethyl)phenyl]-2-naphthalen-1-yl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4R)-4-[3,5-bis(trifluoromethyl)phenyl]-2-naphthalen-1-yl-4,5-dihydro-1,3-oxazole
PubChem CID146025891
Molecular FormulaC21H13F6NO
Molecular Weight409.33 g/mol
Exact Mass409.09
IUPAC Name(4R)-4-[3,5-bis(trifluoromethyl)phenyl]-2-naphthalen-1-yl-4,5-dihydro-1,3-oxazole
SMILESFC(F)(F)c1cc([C@@H]2COC(c3cccc4ccccc34)=N2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H13F6NO/c22-20(23,24)14-8-13(9-15(10-14)21(25,26)27)18-11-29-19(28-18)17-7-3-5-12-4-1-2-6-16(12)17/h1-10,18H,11H2/t18-/m0/s1
InChIKeyKSFYVWMTMIXECV-SFHVURJKSA-N
XLogP6.40
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.33
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Isopropyl-2-(1-naphthyl)-2-oxazoline
CID 9547837
2-(3-Methylphenyl)-4-phenyl-4,5-dihydro-1,3-oxazole
CID 9547842
2-(2,6-Difluorophenyl)-4-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 14853251
4-(2,4-Difluorophenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
CID 14853270
2-(2,6-Difluorophenyl)-4-(2-methyl-4-octylphenyl)-4,5-dihydro-1,3-oxazole
CID 15008036
4-Phenyl-2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 14853169
4-Phenyl-2-(o-tolyl)-4,5-dihydrooxazole
CID 14853170
(3S,4R)-3-fluoro-2'-naphthalen-2-ylspiro[2,3-dihydro-1H-naphthalene-4,5'-4H-1,3-oxazole]
CID 89665170
2-(2,6-Difluorophenyl)-4-(3,4-difluorophenyl)-4,5-dihydro-1,3-oxazole
CID 76316005
(4R,5R)-2-(4-fluorophenyl)-4,5-diphenyl-4,5-dihydro-1,3-oxazole
CID 44550907
2-Phenyl-4-(4-(trifluoromethyl)phenyl)-4,5-dihydrooxazole
CID 101796545
(4R,5R)-2-(2-fluorophenyl)-4,5-diphenyl-4,5-dihydro-1,3-oxazole
CID 101797567

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3,5-bis(trifluoromethyl)phenyl]-2-naphthalen-1-yl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4R)-4-[3,5-bis(trifluoromethyl)phenyl]-2-naphthalen-1-yl-4,5-dihydro-1,3-oxazole (CID 146025891) is (4R)-4-[3,5-bis(trifluoromethyl)phenyl]-2-naphthalen-1-yl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4R)-4-[3,5-bis(trifluoromethyl)phenyl]-2-naphthalen-1-yl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4R)-4-[3,5-bis(trifluoromethyl)phenyl]-2-naphthalen-1-yl-4,5-dihydro-1,3-oxazole is FC(F)(F)c1cc([C@@H]2COC(c3cccc4ccccc34)=N2)cc(C(F)(F)F)c1.
What is the InChIKey of (4R)-4-[3,5-bis(trifluoromethyl)phenyl]-2-naphthalen-1-yl-4,5-dihydro-1,3-oxazole?
The InChIKey is KSFYVWMTMIXECV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H13F6NO/c22-20(23,24)14-8-13(9-15(10-14)21(25,26)27)18-11-29-19(28-18)17-7-3-5-12-4-1-2-6-16(12)17/h1-10,18H,11H2/t18-/m0/s1.
What are the key properties of (4R)-4-[3,5-bis(trifluoromethyl)phenyl]-2-naphthalen-1-yl-4,5-dihydro-1,3-oxazole?
(4R)-4-[3,5-bis(trifluoromethyl)phenyl]-2-naphthalen-1-yl-4,5-dihydro-1,3-oxazole has a molecular weight of 409.33 g/mol, XLogP of 6.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3,5-bis(trifluoromethyl)phenyl]-2-naphthalen-1-yl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 146025891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).