1,3-bis[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea;bis(tetrabutylazanium);dichloride

C61H94Cl2F6N8O3 — CID 139168917

IUPAC1,3-bis[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea;bis(tetrabutylazanium);dichloride
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccccc1NC(=O)Nc1ccccc1NC(=O)Nc1ccc(C(F)(F)F)cc1.[Cl-].[Cl-]
InChIInChI=1S/C29H22F6N6O3.2C16H36N.2ClH/c30-28(31,32)17-9-13-19(14-10-17)36-25(42)38-21-5-1-3-7-23(21)40-27(44)41-24-8-4-2-6-22(24)39-26(43)37-20-15-11-18(12-16-20)29(33,34)35;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;/h1-16H,(H2,36,38,42)(H2,37,39,43)(H2,40,41,44);2*5-16H2,1-4H3;2*1H/q;2*+1;;/p-2
InChIKeyMIYCDSUFKNIXHW-UHFFFAOYSA-L
MW1172.37 g/mol
LogP12.67
Rot. Bonds30

About 1,3-bis[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea;bis(tetrabutylazanium);dichloride

1,3-bis[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea;bis(tetrabutylazanium);dichloride (PubChem CID 139168917) has the molecular formula C61H94Cl2F6N8O3 and a molecular weight of 1172.37 g/mol. Its IUPAC name is 1,3-bis[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea;bis(tetrabutylazanium);dichloride.

Molecular Properties

Compound Name1,3-bis[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea;bis(tetrabutylazanium);dichloride
PubChem CID139168917
Molecular FormulaC61H94Cl2F6N8O3
Molecular Weight1172.37 g/mol
Exact Mass1170.67
IUPAC Name1,3-bis[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea;bis(tetrabutylazanium);dichloride
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccccc1NC(=O)Nc1ccccc1NC(=O)Nc1ccc(C(F)(F)F)cc1.[Cl-].[Cl-]
InChIInChI=1S/C29H22F6N6O3.2C16H36N.2ClH/c30-28(31,32)17-9-13-19(14-10-17)36-25(42)38-21-5-1-3-7-23(21)40-27(44)41-24-8-4-2-6-22(24)39-26(43)37-20-15-11-18(12-16-20)29(33,34)35;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;/h1-16H,(H2,36,38,42)(H2,37,39,43)(H2,40,41,44);2*5-16H2,1-4H3;2*1H/q;2*+1;;/p-2
InChIKeyMIYCDSUFKNIXHW-UHFFFAOYSA-L
XLogP12.67
TPSA123.39 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001172.37
LogP ≤ 512.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 61315174
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1-(2-fluoro-3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 97161924
1-(2-ethynylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 135073242
1-(2-cyanophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 108896183
2-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzenesulfonic acid
CID 155294955
1-(2-phenylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 108896212
2-carboxy-4-(phenylcarbamoylamino)phenolate;tetrabutylazanium
CID 139704007
(2S)-2-(phenylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 26005525
1-(4-hexylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 27255794
1-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000610
1-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-[[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]methyl]urea;bis(tetrabutylazanium);diacetate
CID 139165689

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea;bis(tetrabutylazanium);dichloride?
The IUPAC name of 1,3-bis[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea;bis(tetrabutylazanium);dichloride (CID 139168917) is 1,3-bis[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea;bis(tetrabutylazanium);dichloride.
What is the SMILES notation for 1,3-bis[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea;bis(tetrabutylazanium);dichloride?
The canonical SMILES for 1,3-bis[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea;bis(tetrabutylazanium);dichloride is CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccccc1NC(=O)Nc1ccccc1NC(=O)Nc1ccc(C(F)(F)F)cc1.[Cl-].[Cl-].
What is the InChIKey of 1,3-bis[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea;bis(tetrabutylazanium);dichloride?
The InChIKey is MIYCDSUFKNIXHW-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H22F6N6O3.2C16H36N.2ClH/c30-28(31,32)17-9-13-19(14-10-17)36-25(42)38-21-5-1-3-7-23(21)40-27(44)41-24-8-4-2-6-22(24)39-26(43)37-20-15-11-18(12-16-20)29(33,34)35;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;/h1-16H,(H2,36,38,42)(H2,37,39,43)(H2,40,41,44);2*5-16H2,1-4H3;2*1H/q;2*+1;;/p-2.
What are the key properties of 1,3-bis[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea;bis(tetrabutylazanium);dichloride?
1,3-bis[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea;bis(tetrabutylazanium);dichloride has a molecular weight of 1172.37 g/mol, XLogP of 12.67, 30 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea;bis(tetrabutylazanium);dichloride is sourced from PubChem (CID 139168917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).