1-[4-[3-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylphenyl]ethanone

C34H25F9N2O3 — CID 130262764

IUPAC1-[4-[3-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylphenyl]ethanone
SMILESCOc1ccc(-c2ccc(C(C)=O)cc2C)cc1-c1cnc(C(F)(F)F)cc1CC1=NO[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C34H25F9N2O3/c1-17-8-19(18(2)46)4-6-26(17)20-5-7-29(47-3)27(12-20)28-16-44-31(34(41,42)43)13-21(28)11-25-15-30(48-45-25)22-9-23(32(35,36)37)14-24(10-22)33(38,39)40/h4-10,12-14,16,30H,11,15H2,1-3H3/t30-/m0/s1
InChIKeyBWOJVEDWHHVPRC-PMERELPUSA-N
MW680.57 g/mol
LogP10.05
Rot. Bonds7

About 1-[4-[3-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylphenyl]ethanone

1-[4-[3-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylphenyl]ethanone (PubChem CID 130262764) has the molecular formula C34H25F9N2O3 and a molecular weight of 680.57 g/mol. Its IUPAC name is 1-[4-[3-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylphenyl]ethanone
PubChem CID130262764
Molecular FormulaC34H25F9N2O3
Molecular Weight680.57 g/mol
Exact Mass680.17
IUPAC Name1-[4-[3-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylphenyl]ethanone
SMILESCOc1ccc(-c2ccc(C(C)=O)cc2C)cc1-c1cnc(C(F)(F)F)cc1CC1=NO[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C34H25F9N2O3/c1-17-8-19(18(2)46)4-6-26(17)20-5-7-29(47-3)27(12-20)28-16-44-31(34(41,42)43)13-21(28)11-25-15-30(48-45-25)22-9-23(32(35,36)37)14-24(10-22)33(38,39)40/h4-10,12-14,16,30H,11,15H2,1-3H3/t30-/m0/s1
InChIKeyBWOJVEDWHHVPRC-PMERELPUSA-N
XLogP10.05
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.57
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[3-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylphenyl]ethanone with MolForge

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Related Compounds

4-[3-[4-[(3S,3aR,6S)-3-[3,5-bis(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazol-6-yl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 118189792
carbamoyl 4-[5-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzenecarboximidate
CID 156510802
4-[3-[4-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 156510826
(1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one
CID 121443152
(1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one
CID 157160653
4-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid;N-methylmethanamine
CID 142535512
4-[3-[4-[[(7R)-7-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-6-oxa-4-azaspiro[2.4]heptan-4-yl]methyl]-2-(3-methylazetidin-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 130277938
4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(2-methylimidazol-1-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 88581643
4-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 25009873
4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 118601077
methyl 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-propyl-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoate
CID 87252409
methyl 4-[3-[6-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2,3-dihydro-1H-inden-5-yl]-4-methoxyphenyl]-3-methylbenzoate
CID 88956420

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylphenyl]ethanone?
The IUPAC name of 1-[4-[3-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylphenyl]ethanone (CID 130262764) is 1-[4-[3-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylphenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylphenyl]ethanone?
The canonical SMILES for 1-[4-[3-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylphenyl]ethanone is COc1ccc(-c2ccc(C(C)=O)cc2C)cc1-c1cnc(C(F)(F)F)cc1CC1=NO[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[4-[3-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylphenyl]ethanone?
The InChIKey is BWOJVEDWHHVPRC-PMERELPUSA-N. The full InChI is InChI=1S/C34H25F9N2O3/c1-17-8-19(18(2)46)4-6-26(17)20-5-7-29(47-3)27(12-20)28-16-44-31(34(41,42)43)13-21(28)11-25-15-30(48-45-25)22-9-23(32(35,36)37)14-24(10-22)33(38,39)40/h4-10,12-14,16,30H,11,15H2,1-3H3/t30-/m0/s1.
What are the key properties of 1-[4-[3-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylphenyl]ethanone?
1-[4-[3-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylphenyl]ethanone has a molecular weight of 680.57 g/mol, XLogP of 10.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylphenyl]ethanone is sourced from PubChem (CID 130262764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).