1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(4-methyl-6-morpholin-4-yl-1,4-dihydro-1,3,5-triazin-2-yl)amino]phenyl]urea

C23H25ClF3N7O2 — CID 123793034

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(4-methyl-6-morpholin-4-yl-1,4-dihydro-1,3,5-triazin-2-yl)amino]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC1=NC(C)N=C(N2CCOCC2)N1
InChIInChI=1S/C23H25ClF3N7O2/c1-13-3-4-16(31-22(35)30-15-5-6-18(24)17(11-15)23(25,26)27)12-19(13)32-20-28-14(2)29-21(33-20)34-7-9-36-10-8-34/h3-6,11-12,14H,7-10H2,1-2H3,(H2,30,31,35)(H2,28,29,32,33)
InChIKeyVAWXEVFSTIEOHB-UHFFFAOYSA-N
MW523.95 g/mol
LogP4.72
Rot. Bonds3

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(4-methyl-6-morpholin-4-yl-1,4-dihydro-1,3,5-triazin-2-yl)amino]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(4-methyl-6-morpholin-4-yl-1,4-dihydro-1,3,5-triazin-2-yl)amino]phenyl]urea (PubChem CID 123793034) has the molecular formula C23H25ClF3N7O2 and a molecular weight of 523.95 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(4-methyl-6-morpholin-4-yl-1,4-dihydro-1,3,5-triazin-2-yl)amino]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(4-methyl-6-morpholin-4-yl-1,4-dihydro-1,3,5-triazin-2-yl)amino]phenyl]urea
PubChem CID123793034
Molecular FormulaC23H25ClF3N7O2
Molecular Weight523.95 g/mol
Exact Mass523.17
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(4-methyl-6-morpholin-4-yl-1,4-dihydro-1,3,5-triazin-2-yl)amino]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC1=NC(C)N=C(N2CCOCC2)N1
InChIInChI=1S/C23H25ClF3N7O2/c1-13-3-4-16(31-22(35)30-15-5-6-18(24)17(11-15)23(25,26)27)12-19(13)32-20-28-14(2)29-21(33-20)34-7-9-36-10-8-34/h3-6,11-12,14H,7-10H2,1-2H3,(H2,30,31,35)(H2,28,29,32,33)
InChIKeyVAWXEVFSTIEOHB-UHFFFAOYSA-N
XLogP4.72
TPSA102.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.95
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(4-methyl-6-morpholin-4-yl-1,4-dihydro-1,3,5-triazin-2-yl)amino]phenyl]urea with MolForge

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(5-morpholin-4-ylpyridazin-3-yl)amino]phenyl]urea
CID 122354983
1-[5-[(6-chloro-2-methylpyrimidin-4-yl)amino]-2-methylphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 70673707
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-methyl-6-(morpholin-4-ylmethyl)-1,3,5-triazin-2-yl]methyl]phenyl]urea
CID 174651401
1-(5-chloro-2-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 98000868
(4S)-N-(3-chloro-4-methylphenyl)-2-morpholin-4-yl-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 1088069
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-methylphenyl)urea
CID 16654156
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-morpholin-4-yl-2-oxoacetamide
CID 108509700
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 110372029
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122327846
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-(5-methyl-1,2-oxazol-3-yl)phenyl]urea
CID 151703950
3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(4-morpholin-4-ylphenyl)benzamide
CID 10129238
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 122297610

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(4-methyl-6-morpholin-4-yl-1,4-dihydro-1,3,5-triazin-2-yl)amino]phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(4-methyl-6-morpholin-4-yl-1,4-dihydro-1,3,5-triazin-2-yl)amino]phenyl]urea (CID 123793034) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(4-methyl-6-morpholin-4-yl-1,4-dihydro-1,3,5-triazin-2-yl)amino]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(4-methyl-6-morpholin-4-yl-1,4-dihydro-1,3,5-triazin-2-yl)amino]phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(4-methyl-6-morpholin-4-yl-1,4-dihydro-1,3,5-triazin-2-yl)amino]phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC1=NC(C)N=C(N2CCOCC2)N1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(4-methyl-6-morpholin-4-yl-1,4-dihydro-1,3,5-triazin-2-yl)amino]phenyl]urea?
The InChIKey is VAWXEVFSTIEOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N7O2/c1-13-3-4-16(31-22(35)30-15-5-6-18(24)17(11-15)23(25,26)27)12-19(13)32-20-28-14(2)29-21(33-20)34-7-9-36-10-8-34/h3-6,11-12,14H,7-10H2,1-2H3,(H2,30,31,35)(H2,28,29,32,33).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(4-methyl-6-morpholin-4-yl-1,4-dihydro-1,3,5-triazin-2-yl)amino]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(4-methyl-6-morpholin-4-yl-1,4-dihydro-1,3,5-triazin-2-yl)amino]phenyl]urea has a molecular weight of 523.95 g/mol, XLogP of 4.72, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[(4-methyl-6-morpholin-4-yl-1,4-dihydro-1,3,5-triazin-2-yl)amino]phenyl]urea is sourced from PubChem (CID 123793034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).