1-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-[[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]urea;bis(tetrabutylazanium);diacetate

C62H96F12N6O6 — CID 139165689

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-[[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]urea;bis(tetrabutylazanium);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C(NCc1cccc(CNC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H18F12N4O2.2C16H36N.2C2H4O2/c27-23(28,29)15-5-16(24(30,31)32)8-19(7-15)41-21(43)39-11-13-2-1-3-14(4-13)12-40-22(44)42-20-9-17(25(33,34)35)6-18(10-20)26(36,37)38;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*1-2(3)4/h1-10H,11-12H2,(H2,39,41,43)(H2,40,42,44);2*5-16H2,1-4H3;2*1H3,(H,3,4)/q;2*+1;;/p-2
InChIKeyXETUNKOVLAXYEF-UHFFFAOYSA-L
MW1249.46 g/mol
LogP15.92
Rot. Bonds30

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-[[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]urea;bis(tetrabutylazanium);diacetate

1-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-[[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]urea;bis(tetrabutylazanium);diacetate (PubChem CID 139165689) has the molecular formula C62H96F12N6O6 and a molecular weight of 1249.46 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-[[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]urea;bis(tetrabutylazanium);diacetate.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-[[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]urea;bis(tetrabutylazanium);diacetate
PubChem CID139165689
Molecular FormulaC62H96F12N6O6
Molecular Weight1249.46 g/mol
Exact Mass1248.72
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-[[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]urea;bis(tetrabutylazanium);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C(NCc1cccc(CNC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H18F12N4O2.2C16H36N.2C2H4O2/c27-23(28,29)15-5-16(24(30,31)32)8-19(7-15)41-21(43)39-11-13-2-1-3-14(4-13)12-40-22(44)42-20-9-17(25(33,34)35)6-18(10-20)26(36,37)38;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*1-2(3)4/h1-10H,11-12H2,(H2,39,41,43)(H2,40,42,44);2*5-16H2,1-4H3;2*1H3,(H,3,4)/q;2*+1;;/p-2
InChIKeyXETUNKOVLAXYEF-UHFFFAOYSA-L
XLogP15.92
TPSA162.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001249.46
LogP ≤ 515.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-[[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]urea;bis(tetrabutylazanium);diacetate with MolForge

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Related Compounds

1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 45112292
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-iodophenyl)methyl]urea
CID 3739428
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
CID 3809649
1-(4-methylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 4531191
1,3-bis[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea;bis(tetrabutylazanium);dichloride
CID 139168917
tetrakis(N-[3,5-bis(trifluoromethyl)phenyl]sulfamate);tetrakis(tetrabutylazanium)
CID 139182956
tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylazanium
CID 171057113
1-[3,5-bis(trifluoromethyl)phenyl]-3-pentan-3-ylurea
CID 108888360
1-(4-hexylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 27255794
1-[(4-ethylsulfanylphenyl)methyl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
CID 166650200
2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 159159618
1-[4-methyl-3-(trifluoromethyl)phenyl]-3-[(3-nitrophenyl)methyl]urea
CID 143012773

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-[[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]urea;bis(tetrabutylazanium);diacetate?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-[[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]urea;bis(tetrabutylazanium);diacetate (CID 139165689) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-[[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]urea;bis(tetrabutylazanium);diacetate.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-[[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]urea;bis(tetrabutylazanium);diacetate?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-[[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]urea;bis(tetrabutylazanium);diacetate is CC(=O)[O-].CC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C(NCc1cccc(CNC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-[[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]urea;bis(tetrabutylazanium);diacetate?
The InChIKey is XETUNKOVLAXYEF-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H18F12N4O2.2C16H36N.2C2H4O2/c27-23(28,29)15-5-16(24(30,31)32)8-19(7-15)41-21(43)39-11-13-2-1-3-14(4-13)12-40-22(44)42-20-9-17(25(33,34)35)6-18(10-20)26(36,37)38;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*1-2(3)4/h1-10H,11-12H2,(H2,39,41,43)(H2,40,42,44);2*5-16H2,1-4H3;2*1H3,(H,3,4)/q;2*+1;;/p-2.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-[[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]urea;bis(tetrabutylazanium);diacetate?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-[[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]urea;bis(tetrabutylazanium);diacetate has a molecular weight of 1249.46 g/mol, XLogP of 15.92, 30 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-[[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]urea;bis(tetrabutylazanium);diacetate is sourced from PubChem (CID 139165689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).