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

C35H25F10N3O4 — CID 156510802

IUPACcarbamoyl 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
SMILES[H]/N=C(\OC(N)=O)c1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3CC3=NOC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3)c(OC)cc2F)c(C)c1
InChIInChI=1S/C35H25F10N3O4/c1-16-7-17(31(46)51-32(47)49)3-5-24(16)26-14-27(30(50-2)15-28(26)36)25-6-4-20(33(37,38)39)8-18(25)11-23-13-29(52-48-23)19-9-21(34(40,41)42)12-22(10-19)35(43,44)45/h3-10,12,14-15,29,46H,11,13H2,1-2H3,(H2,47,49)/b46-31-
InChIKeyNXXUKEUIHKKVIY-XPQPVCNWSA-N
MW741.58 g/mol
LogP10.01
Rot. Bonds7

About 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

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 (PubChem CID 156510802) has the molecular formula C35H25F10N3O4 and a molecular weight of 741.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecarbamoyl 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
PubChem CID156510802
Molecular FormulaC35H25F10N3O4
Molecular Weight741.58 g/mol
Exact Mass741.17
IUPAC Namecarbamoyl 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
SMILES[H]/N=C(\OC(N)=O)c1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3CC3=NOC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3)c(OC)cc2F)c(C)c1
InChIInChI=1S/C35H25F10N3O4/c1-16-7-17(31(46)51-32(47)49)3-5-24(16)26-14-27(30(50-2)15-28(26)36)25-6-4-20(33(37,38)39)8-18(25)11-23-13-29(52-48-23)19-9-21(34(40,41)42)12-22(10-19)35(43,44)45/h3-10,12,14-15,29,46H,11,13H2,1-2H3,(H2,47,49)/b46-31-
InChIKeyNXXUKEUIHKKVIY-XPQPVCNWSA-N
XLogP10.01
TPSA106.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.58
LogP ≤ 510.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\OC(N)=O)c1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3CC3=NOC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3)c(OC)cc2F)c(C)c1.
What is the InChIKey of 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?
The InChIKey is NXXUKEUIHKKVIY-XPQPVCNWSA-N. The full InChI is InChI=1S/C35H25F10N3O4/c1-16-7-17(31(46)51-32(47)49)3-5-24(16)26-14-27(30(50-2)15-28(26)36)25-6-4-20(33(37,38)39)8-18(25)11-23-13-29(52-48-23)19-9-21(34(40,41)42)12-22(10-19)35(43,44)45/h3-10,12,14-15,29,46H,11,13H2,1-2H3,(H2,47,49)/b46-31-.
What are the key properties of 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?
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 has a molecular weight of 741.58 g/mol, XLogP of 10.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156510802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).