3-cyclohexyl-6-[3-(1,1-difluoropropyl)anilino]-1-[[4-(dimethylamino)phenyl]methyl]-1,3,5-triazine-2,4-dione

C27H33F2N5O2 — CID 162544316

IUPAC3-cyclohexyl-6-[3-(1,1-difluoropropyl)anilino]-1-[[4-(dimethylamino)phenyl]methyl]-1,3,5-triazine-2,4-dione
SMILESCCC(F)(F)c1cccc(Nc2nc(=O)n(C3CCCCC3)c(=O)n2Cc2ccc(N(C)C)cc2)c1
InChIInChI=1S/C27H33F2N5O2/c1-4-27(28,29)20-9-8-10-21(17-20)30-24-31-25(35)34(23-11-6-5-7-12-23)26(36)33(24)18-19-13-15-22(16-14-19)32(2)3/h8-10,13-17,23H,4-7,11-12,18H2,1-3H3,(H,30,31,35)
InChIKeyQVYLJRVGSFRMOS-UHFFFAOYSA-N
MW497.59 g/mol
LogP5.27
Rot. Bonds8

About 3-cyclohexyl-6-[3-(1,1-difluoropropyl)anilino]-1-[[4-(dimethylamino)phenyl]methyl]-1,3,5-triazine-2,4-dione

3-cyclohexyl-6-[3-(1,1-difluoropropyl)anilino]-1-[[4-(dimethylamino)phenyl]methyl]-1,3,5-triazine-2,4-dione (PubChem CID 162544316) has the molecular formula C27H33F2N5O2 and a molecular weight of 497.59 g/mol. Its IUPAC name is 3-cyclohexyl-6-[3-(1,1-difluoropropyl)anilino]-1-[[4-(dimethylamino)phenyl]methyl]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name3-cyclohexyl-6-[3-(1,1-difluoropropyl)anilino]-1-[[4-(dimethylamino)phenyl]methyl]-1,3,5-triazine-2,4-dione
PubChem CID162544316
Molecular FormulaC27H33F2N5O2
Molecular Weight497.59 g/mol
Exact Mass497.26
IUPAC Name3-cyclohexyl-6-[3-(1,1-difluoropropyl)anilino]-1-[[4-(dimethylamino)phenyl]methyl]-1,3,5-triazine-2,4-dione
SMILESCCC(F)(F)c1cccc(Nc2nc(=O)n(C3CCCCC3)c(=O)n2Cc2ccc(N(C)C)cc2)c1
InChIInChI=1S/C27H33F2N5O2/c1-4-27(28,29)20-9-8-10-21(17-20)30-24-31-25(35)34(23-11-6-5-7-12-23)26(36)33(24)18-19-13-15-22(16-14-19)32(2)3/h8-10,13-17,23H,4-7,11-12,18H2,1-3H3,(H,30,31,35)
InChIKeyQVYLJRVGSFRMOS-UHFFFAOYSA-N
XLogP5.27
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.59
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[(3-chloro-4-methylphenyl)methyl]-1-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoropropyl)anilino]-1,3,5-triazine-2,4-dione
CID 154470696
3-tert-butyl-6-[3-(trifluoromethyl)anilino]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione
CID 58578388
1,3-bis[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazine-2,4-dione
CID 58578578
3-benzyl-1-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazine-2,4-dione
CID 58578476
3-[(4-methoxyphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione
CID 58578898
4-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 58040193
6-N-[[4-(dimethylamino)phenyl]methyl]-4-N-[(4-fluorophenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine
CID 58040283
1-[[4-(dimethylamino)phenyl]methyl]-3-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione
CID 76821361
3-[(3-chloro-4-methoxyphenyl)methyl]-N-cyclopropyl-2-[3-(trifluoromethyl)anilino]imidazo[4,5-b]pyridine-6-carboxamide
CID 44532618
4-cyclopentyl-2-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2,4-triazol-3-one
CID 121117975
2-N-[4-(dimethylamino)phenyl]-6-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112931305
4-cyclodecyl-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 143835295

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-6-[3-(1,1-difluoropropyl)anilino]-1-[[4-(dimethylamino)phenyl]methyl]-1,3,5-triazine-2,4-dione?
The IUPAC name of 3-cyclohexyl-6-[3-(1,1-difluoropropyl)anilino]-1-[[4-(dimethylamino)phenyl]methyl]-1,3,5-triazine-2,4-dione (CID 162544316) is 3-cyclohexyl-6-[3-(1,1-difluoropropyl)anilino]-1-[[4-(dimethylamino)phenyl]methyl]-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 3-cyclohexyl-6-[3-(1,1-difluoropropyl)anilino]-1-[[4-(dimethylamino)phenyl]methyl]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 3-cyclohexyl-6-[3-(1,1-difluoropropyl)anilino]-1-[[4-(dimethylamino)phenyl]methyl]-1,3,5-triazine-2,4-dione is CCC(F)(F)c1cccc(Nc2nc(=O)n(C3CCCCC3)c(=O)n2Cc2ccc(N(C)C)cc2)c1.
What is the InChIKey of 3-cyclohexyl-6-[3-(1,1-difluoropropyl)anilino]-1-[[4-(dimethylamino)phenyl]methyl]-1,3,5-triazine-2,4-dione?
The InChIKey is QVYLJRVGSFRMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N5O2/c1-4-27(28,29)20-9-8-10-21(17-20)30-24-31-25(35)34(23-11-6-5-7-12-23)26(36)33(24)18-19-13-15-22(16-14-19)32(2)3/h8-10,13-17,23H,4-7,11-12,18H2,1-3H3,(H,30,31,35).
What are the key properties of 3-cyclohexyl-6-[3-(1,1-difluoropropyl)anilino]-1-[[4-(dimethylamino)phenyl]methyl]-1,3,5-triazine-2,4-dione?
3-cyclohexyl-6-[3-(1,1-difluoropropyl)anilino]-1-[[4-(dimethylamino)phenyl]methyl]-1,3,5-triazine-2,4-dione has a molecular weight of 497.59 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-6-[3-(1,1-difluoropropyl)anilino]-1-[[4-(dimethylamino)phenyl]methyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 162544316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).