2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(1-methyl-6-morpholin-4-yl-2-oxopyrimidin-4-yl)oxymethyl]benzonitrile

C24H20ClF3N4O4 — CID 121448374

IUPAC2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(1-methyl-6-morpholin-4-yl-2-oxopyrimidin-4-yl)oxymethyl]benzonitrile
SMILESCn1c(N2CCOCC2)cc(OCc2ccc(Oc3ccc(Cl)c(C(F)(F)F)c3)c(C#N)c2)nc1=O
InChIInChI=1S/C24H20ClF3N4O4/c1-31-22(32-6-8-34-9-7-32)12-21(30-23(31)33)35-14-15-2-5-20(16(10-15)13-29)36-17-3-4-19(25)18(11-17)24(26,27)28/h2-5,10-12H,6-9,14H2,1H3
InChIKeyPMEUVHXCUQCPNX-UHFFFAOYSA-N
MW520.90 g/mol
LogP4.53
Rot. Bonds6

About 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(1-methyl-6-morpholin-4-yl-2-oxopyrimidin-4-yl)oxymethyl]benzonitrile

2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(1-methyl-6-morpholin-4-yl-2-oxopyrimidin-4-yl)oxymethyl]benzonitrile (PubChem CID 121448374) has the molecular formula C24H20ClF3N4O4 and a molecular weight of 520.90 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(1-methyl-6-morpholin-4-yl-2-oxopyrimidin-4-yl)oxymethyl]benzonitrile.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(1-methyl-6-morpholin-4-yl-2-oxopyrimidin-4-yl)oxymethyl]benzonitrile
PubChem CID121448374
Molecular FormulaC24H20ClF3N4O4
Molecular Weight520.90 g/mol
Exact Mass520.11
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(1-methyl-6-morpholin-4-yl-2-oxopyrimidin-4-yl)oxymethyl]benzonitrile
SMILESCn1c(N2CCOCC2)cc(OCc2ccc(Oc3ccc(Cl)c(C(F)(F)F)c3)c(C#N)c2)nc1=O
InChIInChI=1S/C24H20ClF3N4O4/c1-31-22(32-6-8-34-9-7-32)12-21(30-23(31)33)35-14-15-2-5-20(16(10-15)13-29)36-17-3-4-19(25)18(11-17)24(26,27)28/h2-5,10-12H,6-9,14H2,1H3
InChIKeyPMEUVHXCUQCPNX-UHFFFAOYSA-N
XLogP4.53
TPSA89.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.90
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(1-methyl-6-morpholin-4-yl-2-oxopyrimidin-4-yl)oxymethyl]benzonitrile?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(1-methyl-6-morpholin-4-yl-2-oxopyrimidin-4-yl)oxymethyl]benzonitrile (CID 121448374) is 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(1-methyl-6-morpholin-4-yl-2-oxopyrimidin-4-yl)oxymethyl]benzonitrile.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(1-methyl-6-morpholin-4-yl-2-oxopyrimidin-4-yl)oxymethyl]benzonitrile?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(1-methyl-6-morpholin-4-yl-2-oxopyrimidin-4-yl)oxymethyl]benzonitrile is Cn1c(N2CCOCC2)cc(OCc2ccc(Oc3ccc(Cl)c(C(F)(F)F)c3)c(C#N)c2)nc1=O.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(1-methyl-6-morpholin-4-yl-2-oxopyrimidin-4-yl)oxymethyl]benzonitrile?
The InChIKey is PMEUVHXCUQCPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O4/c1-31-22(32-6-8-34-9-7-32)12-21(30-23(31)33)35-14-15-2-5-20(16(10-15)13-29)36-17-3-4-19(25)18(11-17)24(26,27)28/h2-5,10-12H,6-9,14H2,1H3.
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(1-methyl-6-morpholin-4-yl-2-oxopyrimidin-4-yl)oxymethyl]benzonitrile?
2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(1-methyl-6-morpholin-4-yl-2-oxopyrimidin-4-yl)oxymethyl]benzonitrile has a molecular weight of 520.90 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(1-methyl-6-morpholin-4-yl-2-oxopyrimidin-4-yl)oxymethyl]benzonitrile is sourced from PubChem (CID 121448374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).