3-(dimethylamino)propyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate

C25H25ClF3N5O4 — CID 11519647

IUPAC3-(dimethylamino)propyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate
SMILESCN(C)CCCOC(=O)Nc1cc(N2C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1Cl
InChIInChI=1S/C25H25ClF3N5O4/c1-24(2)21(35)33(16-7-6-15(14-30)18(12-16)25(27,28)29)23(37)34(24)17-8-9-19(26)20(13-17)31-22(36)38-11-5-10-32(3)4/h6-9,12-13H,5,10-11H2,1-4H3,(H,31,36)
InChIKeyXIKHPRJPXMDHLU-UHFFFAOYSA-N
MW551.95 g/mol
LogP5.48
Rot. Bonds7

About 3-(dimethylamino)propyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate

3-(dimethylamino)propyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate (PubChem CID 11519647) has the molecular formula C25H25ClF3N5O4 and a molecular weight of 551.95 g/mol. Its IUPAC name is 3-(dimethylamino)propyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate.

Molecular Properties

Compound Name3-(dimethylamino)propyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate
PubChem CID11519647
Molecular FormulaC25H25ClF3N5O4
Molecular Weight551.95 g/mol
Exact Mass551.15
IUPAC Name3-(dimethylamino)propyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate
SMILESCN(C)CCCOC(=O)Nc1cc(N2C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1Cl
InChIInChI=1S/C25H25ClF3N5O4/c1-24(2)21(35)33(16-7-6-15(14-30)18(12-16)25(27,28)29)23(37)34(24)17-8-9-19(26)20(13-17)31-22(36)38-11-5-10-32(3)4/h6-9,12-13H,5,10-11H2,1-4H3,(H,31,36)
InChIKeyXIKHPRJPXMDHLU-UHFFFAOYSA-N
XLogP5.48
TPSA105.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.95
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate?
The IUPAC name of 3-(dimethylamino)propyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate (CID 11519647) is 3-(dimethylamino)propyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate.
What is the SMILES notation for 3-(dimethylamino)propyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate?
The canonical SMILES for 3-(dimethylamino)propyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate is CN(C)CCCOC(=O)Nc1cc(N2C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1Cl.
What is the InChIKey of 3-(dimethylamino)propyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate?
The InChIKey is XIKHPRJPXMDHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N5O4/c1-24(2)21(35)33(16-7-6-15(14-30)18(12-16)25(27,28)29)23(37)34(24)17-8-9-19(26)20(13-17)31-22(36)38-11-5-10-32(3)4/h6-9,12-13H,5,10-11H2,1-4H3,(H,31,36).
What are the key properties of 3-(dimethylamino)propyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate?
3-(dimethylamino)propyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate has a molecular weight of 551.95 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]phenyl]carbamate is sourced from PubChem (CID 11519647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).