1-[(4-cyanophenyl)-[2-nitroso-6-oxo-4-(trifluoromethyl)cyclohexen-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea

C23H16F6N4O3 — CID 129016925

IUPAC1-[(4-cyanophenyl)-[2-nitroso-6-oxo-4-(trifluoromethyl)cyclohexen-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESN#Cc1ccc(C(NC(=O)Nc2cccc(C(F)(F)F)c2)C2=C(N=O)CC(C(F)(F)F)CC2=O)cc1
InChIInChI=1S/C23H16F6N4O3/c24-22(25,26)14-2-1-3-16(8-14)31-21(35)32-20(13-6-4-12(11-30)5-7-13)19-17(33-36)9-15(10-18(19)34)23(27,28)29/h1-8,15,20H,9-10H2,(H2,31,32,35)
InChIKeyQBCSWCOGEBUVOF-UHFFFAOYSA-N
MW510.39 g/mol
LogP6.00
Rot. Bonds5

About 1-[(4-cyanophenyl)-[2-nitroso-6-oxo-4-(trifluoromethyl)cyclohexen-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[(4-cyanophenyl)-[2-nitroso-6-oxo-4-(trifluoromethyl)cyclohexen-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 129016925) has the molecular formula C23H16F6N4O3 and a molecular weight of 510.39 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)-[2-nitroso-6-oxo-4-(trifluoromethyl)cyclohexen-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(4-cyanophenyl)-[2-nitroso-6-oxo-4-(trifluoromethyl)cyclohexen-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID129016925
Molecular FormulaC23H16F6N4O3
Molecular Weight510.39 g/mol
Exact Mass510.11
IUPAC Name1-[(4-cyanophenyl)-[2-nitroso-6-oxo-4-(trifluoromethyl)cyclohexen-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESN#Cc1ccc(C(NC(=O)Nc2cccc(C(F)(F)F)c2)C2=C(N=O)CC(C(F)(F)F)CC2=O)cc1
InChIInChI=1S/C23H16F6N4O3/c24-22(25,26)14-2-1-3-16(8-14)31-21(35)32-20(13-6-4-12(11-30)5-7-13)19-17(33-36)9-15(10-18(19)34)23(27,28)29/h1-8,15,20H,9-10H2,(H2,31,32,35)
InChIKeyQBCSWCOGEBUVOF-UHFFFAOYSA-N
XLogP6.00
TPSA111.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.39
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-cyanophenyl)-(8-methyl-10-oxo-3-oxaspiro[5.5]undec-8-en-9-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 123590450
4-[1-[5-oxo-2-[3-(trifluoromethyl)anilino]cyclopenten-1-yl]ethyl]benzonitrile
CID 90326462
1-[(4-cyano-2-fluorophenyl)-(2-ethoxy-6-oxocyclohexen-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea;triethyloxidanium;tetrafluoroborate
CID 160872987
2-acetyl-3-(4-cyanophenyl)-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid
CID 91483930
1-(1-hydroxy-3-methoxypropan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 106184189
4-cyano-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 833847
4-(4-cyanophenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 4830603
(2R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid
CID 78972964
(2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate
CID 2025588
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
N-(4-cyanophenyl)-3-[3-(trifluoromethyl)anilino]propanamide
CID 109040794
1-[(4-cyanophenyl)-(2,6-dioxocyclohexyl)methyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
CID 123654351

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)-[2-nitroso-6-oxo-4-(trifluoromethyl)cyclohexen-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(4-cyanophenyl)-[2-nitroso-6-oxo-4-(trifluoromethyl)cyclohexen-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 129016925) is 1-[(4-cyanophenyl)-[2-nitroso-6-oxo-4-(trifluoromethyl)cyclohexen-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(4-cyanophenyl)-[2-nitroso-6-oxo-4-(trifluoromethyl)cyclohexen-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(4-cyanophenyl)-[2-nitroso-6-oxo-4-(trifluoromethyl)cyclohexen-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea is N#Cc1ccc(C(NC(=O)Nc2cccc(C(F)(F)F)c2)C2=C(N=O)CC(C(F)(F)F)CC2=O)cc1.
What is the InChIKey of 1-[(4-cyanophenyl)-[2-nitroso-6-oxo-4-(trifluoromethyl)cyclohexen-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is QBCSWCOGEBUVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6N4O3/c24-22(25,26)14-2-1-3-16(8-14)31-21(35)32-20(13-6-4-12(11-30)5-7-13)19-17(33-36)9-15(10-18(19)34)23(27,28)29/h1-8,15,20H,9-10H2,(H2,31,32,35).
What are the key properties of 1-[(4-cyanophenyl)-[2-nitroso-6-oxo-4-(trifluoromethyl)cyclohexen-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[(4-cyanophenyl)-[2-nitroso-6-oxo-4-(trifluoromethyl)cyclohexen-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 510.39 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)-[2-nitroso-6-oxo-4-(trifluoromethyl)cyclohexen-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 129016925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).