1-[2-[(2,6-dimethylphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]urea

C25H24F3N5O4 — CID 3720684

IUPAC1-[2-[(2,6-dimethylphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]urea
SMILESCc1cccc(C)c1NC(=O)NCCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H24F3N5O4/c1-16-5-3-6-17(2)22(16)31-23(34)29-13-14-32(21-8-4-7-18(15-21)25(26,27)28)24(35)30-19-9-11-20(12-10-19)33(36)37/h3-12,15H,13-14H2,1-2H3,(H,30,35)(H2,29,31,34)
InChIKeyHUVCHOMZFAYONM-UHFFFAOYSA-N
MW515.49 g/mol
LogP6.09
Rot. Bonds7

About 1-[2-[(2,6-dimethylphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]urea

1-[2-[(2,6-dimethylphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]urea (PubChem CID 3720684) has the molecular formula C25H24F3N5O4 and a molecular weight of 515.49 g/mol. Its IUPAC name is 1-[2-[(2,6-dimethylphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[(2,6-dimethylphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]urea
PubChem CID3720684
Molecular FormulaC25H24F3N5O4
Molecular Weight515.49 g/mol
Exact Mass515.18
IUPAC Name1-[2-[(2,6-dimethylphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]urea
SMILESCc1cccc(C)c1NC(=O)NCCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H24F3N5O4/c1-16-5-3-6-17(2)22(16)31-23(34)29-13-14-32(21-8-4-7-18(15-21)25(26,27)28)24(35)30-19-9-11-20(12-10-19)33(36)37/h3-12,15H,13-14H2,1-2H3,(H,30,35)(H2,29,31,34)
InChIKeyHUVCHOMZFAYONM-UHFFFAOYSA-N
XLogP6.09
TPSA116.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.49
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[N-[(4-nitrophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]dodecanamide
CID 5199452
2-chloro-N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]acetamide
CID 3891258
N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]-3-(trifluoromethyl)benzamide
CID 42700455
N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]hexanamide
CID 4656137
N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]cyclohexanecarboxamide
CID 42700449
3-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]-1-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 42705762
3-(4-chlorophenyl)-1-[3-[(4-methoxyphenyl)carbamoylamino]propyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 42702313
1-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)urea
CID 4233640
N-[2-[N-[(4-chlorophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]nonanamide
CID 4235291
1-[2-(naphthalen-1-ylcarbamoylamino)ethyl]-1-phenyl-3-[3-(trifluoromethyl)phenyl]urea
CID 42703609
3-(3-methylphenyl)-1-phenyl-1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 3505137
3-bromo-N-[2-[N-[(4-chlorophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]benzamide
CID 42700426

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,6-dimethylphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[(2,6-dimethylphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]urea (CID 3720684) is 1-[2-[(2,6-dimethylphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[(2,6-dimethylphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[(2,6-dimethylphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]urea is Cc1cccc(C)c1NC(=O)NCCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-[(2,6-dimethylphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is HUVCHOMZFAYONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O4/c1-16-5-3-6-17(2)22(16)31-23(34)29-13-14-32(21-8-4-7-18(15-21)25(26,27)28)24(35)30-19-9-11-20(12-10-19)33(36)37/h3-12,15H,13-14H2,1-2H3,(H,30,35)(H2,29,31,34).
What are the key properties of 1-[2-[(2,6-dimethylphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]urea?
1-[2-[(2,6-dimethylphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 515.49 g/mol, XLogP of 6.09, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,6-dimethylphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 3720684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).