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

C24H25ClF3N7O2 — CID 174651405

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-methyl-6-(morpholin-4-ylmethyl)-1,3,5-triazin-2-yl]amino]phenyl]urea
SMILESCc1nc(CN2CCOCC2)nc(Nc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)n1
InChIInChI=1S/C24H25ClF3N7O2/c1-14-3-4-17(32-23(36)31-16-5-6-19(25)18(11-16)24(26,27)28)12-20(14)33-22-30-15(2)29-21(34-22)13-35-7-9-37-10-8-35/h3-6,11-12H,7-10,13H2,1-2H3,(H2,31,32,36)(H,29,30,33,34)
InChIKeyJMEZUIRKXOIVEK-UHFFFAOYSA-N
MW535.96 g/mol
LogP5.38
Rot. Bonds6

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-methyl-6-(morpholin-4-ylmethyl)-1,3,5-triazin-2-yl]amino]phenyl]urea (PubChem CID 174651405) has the molecular formula C24H25ClF3N7O2 and a molecular weight of 535.96 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-methyl-6-(morpholin-4-ylmethyl)-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-ylmethyl)-1,3,5-triazin-2-yl]amino]phenyl]urea
PubChem CID174651405
Molecular FormulaC24H25ClF3N7O2
Molecular Weight535.96 g/mol
Exact Mass535.17
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-methyl-6-(morpholin-4-ylmethyl)-1,3,5-triazin-2-yl]amino]phenyl]urea
SMILESCc1nc(CN2CCOCC2)nc(Nc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)n1
InChIInChI=1S/C24H25ClF3N7O2/c1-14-3-4-17(32-23(36)31-16-5-6-19(25)18(11-16)24(26,27)28)12-20(14)33-22-30-15(2)29-21(34-22)13-35-7-9-37-10-8-35/h3-6,11-12H,7-10,13H2,1-2H3,(H2,31,32,36)(H,29,30,33,34)
InChIKeyJMEZUIRKXOIVEK-UHFFFAOYSA-N
XLogP5.38
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.96
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-methyl-6-(morpholin-4-ylmethyl)-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-ylmethyl)-1,3,5-triazin-2-yl]amino]phenyl]urea (CID 174651405) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-methyl-6-(morpholin-4-ylmethyl)-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-ylmethyl)-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-ylmethyl)-1,3,5-triazin-2-yl]amino]phenyl]urea is Cc1nc(CN2CCOCC2)nc(Nc2cc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc2C)n1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-methyl-6-(morpholin-4-ylmethyl)-1,3,5-triazin-2-yl]amino]phenyl]urea?
The InChIKey is JMEZUIRKXOIVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF3N7O2/c1-14-3-4-17(32-23(36)31-16-5-6-19(25)18(11-16)24(26,27)28)12-20(14)33-22-30-15(2)29-21(34-22)13-35-7-9-37-10-8-35/h3-6,11-12H,7-10,13H2,1-2H3,(H2,31,32,36)(H,29,30,33,34).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-methyl-6-(morpholin-4-ylmethyl)-1,3,5-triazin-2-yl]amino]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-methyl-6-(morpholin-4-ylmethyl)-1,3,5-triazin-2-yl]amino]phenyl]urea has a molecular weight of 535.96 g/mol, XLogP of 5.38, 6 rotatable bonds, 3 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-ylmethyl)-1,3,5-triazin-2-yl]amino]phenyl]urea is sourced from PubChem (CID 174651405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).