1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(E)-4-(2,6-dimethylmorpholin-4-yl)-4-oxobut-2-en-2-yl]phenyl]urea

C24H25ClF3N3O3 — CID 90676459

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(E)-4-(2,6-dimethylmorpholin-4-yl)-4-oxobut-2-en-2-yl]phenyl]urea
SMILESC/C(=C\C(=O)N1CC(C)OC(C)C1)c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H25ClF3N3O3/c1-14(10-22(32)31-12-15(2)34-16(3)13-31)17-4-6-18(7-5-17)29-23(33)30-19-8-9-21(25)20(11-19)24(26,27)28/h4-11,15-16H,12-13H2,1-3H3,(H2,29,30,33)/b14-10+
InChIKeyLVMMQQSHKNMJJO-GXDHUFHOSA-N
MW495.93 g/mol
LogP6.04
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(E)-4-(2,6-dimethylmorpholin-4-yl)-4-oxobut-2-en-2-yl]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(E)-4-(2,6-dimethylmorpholin-4-yl)-4-oxobut-2-en-2-yl]phenyl]urea (PubChem CID 90676459) has the molecular formula C24H25ClF3N3O3 and a molecular weight of 495.93 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(E)-4-(2,6-dimethylmorpholin-4-yl)-4-oxobut-2-en-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(E)-4-(2,6-dimethylmorpholin-4-yl)-4-oxobut-2-en-2-yl]phenyl]urea
PubChem CID90676459
Molecular FormulaC24H25ClF3N3O3
Molecular Weight495.93 g/mol
Exact Mass495.15
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(E)-4-(2,6-dimethylmorpholin-4-yl)-4-oxobut-2-en-2-yl]phenyl]urea
SMILESC/C(=C\C(=O)N1CC(C)OC(C)C1)c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H25ClF3N3O3/c1-14(10-22(32)31-12-15(2)34-16(3)13-31)17-4-6-18(7-5-17)29-23(33)30-19-8-9-21(25)20(11-19)24(26,27)28/h4-11,15-16H,12-13H2,1-3H3,(H2,29,30,33)/b14-10+
InChIKeyLVMMQQSHKNMJJO-GXDHUFHOSA-N
XLogP6.04
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.93
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(E)-4-(2,6-dimethylmorpholin-4-yl)-4-oxobut-2-en-2-yl]phenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(E)-4-(2,6-dimethylmorpholin-4-yl)-4-oxobut-2-en-2-yl]phenyl]urea (CID 90676459) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(E)-4-(2,6-dimethylmorpholin-4-yl)-4-oxobut-2-en-2-yl]phenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(E)-4-(2,6-dimethylmorpholin-4-yl)-4-oxobut-2-en-2-yl]phenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(E)-4-(2,6-dimethylmorpholin-4-yl)-4-oxobut-2-en-2-yl]phenyl]urea is C/C(=C\C(=O)N1CC(C)OC(C)C1)c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(E)-4-(2,6-dimethylmorpholin-4-yl)-4-oxobut-2-en-2-yl]phenyl]urea?
The InChIKey is LVMMQQSHKNMJJO-GXDHUFHOSA-N. The full InChI is InChI=1S/C24H25ClF3N3O3/c1-14(10-22(32)31-12-15(2)34-16(3)13-31)17-4-6-18(7-5-17)29-23(33)30-19-8-9-21(25)20(11-19)24(26,27)28/h4-11,15-16H,12-13H2,1-3H3,(H2,29,30,33)/b14-10+.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(E)-4-(2,6-dimethylmorpholin-4-yl)-4-oxobut-2-en-2-yl]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(E)-4-(2,6-dimethylmorpholin-4-yl)-4-oxobut-2-en-2-yl]phenyl]urea has a molecular weight of 495.93 g/mol, XLogP of 6.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(E)-4-(2,6-dimethylmorpholin-4-yl)-4-oxobut-2-en-2-yl]phenyl]urea is sourced from PubChem (CID 90676459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).