1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(trifluoromethyl)benzimidazol-1-yl]phenyl]urea;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;4-[5-(trifluoromethyl)benzimidazol-1-yl]aniline

C60H69F6N11O6 — CID 159579613

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(trifluoromethyl)benzimidazol-1-yl]phenyl]urea;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;4-[5-(trifluoromethyl)benzimidazol-1-yl]aniline
SMILESC1CCOC1.CC(C)(C)c1cc(NC(=O)Nc2ccc(-n3cnc4cc(C(F)(F)F)ccc43)cc2)no1.CC(C)(C)c1cc(NC(=O)Oc2ccccc2)no1.CCN(CC)CC.Nc1ccc(-n2cnc3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C22H20F3N5O2.C14H10F3N3.C14H16N2O3.C6H15N.C4H8O/c1-21(2,3)18-11-19(29-32-18)28-20(31)27-14-5-7-15(8-6-14)30-12-26-16-10-13(22(23,24)25)4-9-17(16)30;15-14(16,17)9-1-6-13-12(7-9)19-8-20(13)11-4-2-10(18)3-5-11;1-14(2,3)11-9-12(16-19-11)15-13(17)18-10-7-5-4-6-8-10;1-4-7(5-2)6-3;1-2-4-5-3-1/h4-12H,1-3H3,(H2,27,28,29,31);1-8H,18H2;4-9H,1-3H3,(H,15,16,17);4-6H2,1-3H3;1-4H2
InChIKeyMIVPKUPZCYTLNH-UHFFFAOYSA-N
MW1154.27 g/mol
LogP15.33
Rot. Bonds9

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(trifluoromethyl)benzimidazol-1-yl]phenyl]urea;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;4-[5-(trifluoromethyl)benzimidazol-1-yl]aniline

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(trifluoromethyl)benzimidazol-1-yl]phenyl]urea;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;4-[5-(trifluoromethyl)benzimidazol-1-yl]aniline (PubChem CID 159579613) has the molecular formula C60H69F6N11O6 and a molecular weight of 1154.27 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(trifluoromethyl)benzimidazol-1-yl]phenyl]urea;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;4-[5-(trifluoromethyl)benzimidazol-1-yl]aniline.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(trifluoromethyl)benzimidazol-1-yl]phenyl]urea;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;4-[5-(trifluoromethyl)benzimidazol-1-yl]aniline
PubChem CID159579613
Molecular FormulaC60H69F6N11O6
Molecular Weight1154.27 g/mol
Exact Mass1153.53
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(trifluoromethyl)benzimidazol-1-yl]phenyl]urea;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;4-[5-(trifluoromethyl)benzimidazol-1-yl]aniline
SMILESC1CCOC1.CC(C)(C)c1cc(NC(=O)Nc2ccc(-n3cnc4cc(C(F)(F)F)ccc43)cc2)no1.CC(C)(C)c1cc(NC(=O)Oc2ccccc2)no1.CCN(CC)CC.Nc1ccc(-n2cnc3cc(C(F)(F)F)ccc32)cc1
InChIInChI=1S/C22H20F3N5O2.C14H10F3N3.C14H16N2O3.C6H15N.C4H8O/c1-21(2,3)18-11-19(29-32-18)28-20(31)27-14-5-7-15(8-6-14)30-12-26-16-10-13(22(23,24)25)4-9-17(16)30;15-14(16,17)9-1-6-13-12(7-9)19-8-20(13)11-4-2-10(18)3-5-11;1-14(2,3)11-9-12(16-19-11)15-13(17)18-10-7-5-4-6-8-10;1-4-7(5-2)6-3;1-2-4-5-3-1/h4-12H,1-3H3,(H2,27,28,29,31);1-8H,18H2;4-9H,1-3H3,(H,15,16,17);4-6H2,1-3H3;1-4H2
InChIKeyMIVPKUPZCYTLNH-UHFFFAOYSA-N
XLogP15.33
TPSA205.65 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001154.27
LogP ≤ 515.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(trifluoromethyl)benzimidazol-1-yl]phenyl]urea;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;4-[5-(trifluoromethyl)benzimidazol-1-yl]aniline?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(trifluoromethyl)benzimidazol-1-yl]phenyl]urea;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;4-[5-(trifluoromethyl)benzimidazol-1-yl]aniline (CID 159579613) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(trifluoromethyl)benzimidazol-1-yl]phenyl]urea;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;4-[5-(trifluoromethyl)benzimidazol-1-yl]aniline.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(trifluoromethyl)benzimidazol-1-yl]phenyl]urea;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;4-[5-(trifluoromethyl)benzimidazol-1-yl]aniline?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(trifluoromethyl)benzimidazol-1-yl]phenyl]urea;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;4-[5-(trifluoromethyl)benzimidazol-1-yl]aniline is C1CCOC1.CC(C)(C)c1cc(NC(=O)Nc2ccc(-n3cnc4cc(C(F)(F)F)ccc43)cc2)no1.CC(C)(C)c1cc(NC(=O)Oc2ccccc2)no1.CCN(CC)CC.Nc1ccc(-n2cnc3cc(C(F)(F)F)ccc32)cc1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(trifluoromethyl)benzimidazol-1-yl]phenyl]urea;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;4-[5-(trifluoromethyl)benzimidazol-1-yl]aniline?
The InChIKey is MIVPKUPZCYTLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2.C14H10F3N3.C14H16N2O3.C6H15N.C4H8O/c1-21(2,3)18-11-19(29-32-18)28-20(31)27-14-5-7-15(8-6-14)30-12-26-16-10-13(22(23,24)25)4-9-17(16)30;15-14(16,17)9-1-6-13-12(7-9)19-8-20(13)11-4-2-10(18)3-5-11;1-14(2,3)11-9-12(16-19-11)15-13(17)18-10-7-5-4-6-8-10;1-4-7(5-2)6-3;1-2-4-5-3-1/h4-12H,1-3H3,(H2,27,28,29,31);1-8H,18H2;4-9H,1-3H3,(H,15,16,17);4-6H2,1-3H3;1-4H2.
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(trifluoromethyl)benzimidazol-1-yl]phenyl]urea;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;4-[5-(trifluoromethyl)benzimidazol-1-yl]aniline?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(trifluoromethyl)benzimidazol-1-yl]phenyl]urea;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;4-[5-(trifluoromethyl)benzimidazol-1-yl]aniline has a molecular weight of 1154.27 g/mol, XLogP of 15.33, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[5-(trifluoromethyl)benzimidazol-1-yl]phenyl]urea;N,N-diethylethanamine;oxolane;phenyl N-(5-tert-butyl-1,2-oxazol-3-yl)carbamate;4-[5-(trifluoromethyl)benzimidazol-1-yl]aniline is sourced from PubChem (CID 159579613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).