3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N,N-bis(2,2,2-trifluoroethyl)prop-2-enamide

C20H27F6N3O2 — CID 87407947

IUPAC3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N,N-bis(2,2,2-trifluoroethyl)prop-2-enamide
SMILESCC(C)(C)c1nc(C=CC(=O)N(CC(F)(F)F)CC(F)(F)F)cn1CC1CCOCC1
InChIInChI=1S/C20H27F6N3O2/c1-18(2,3)17-27-15(11-28(17)10-14-6-8-31-9-7-14)4-5-16(30)29(12-19(21,22)23)13-20(24,25)26/h4-5,11,14H,6-10,12-13H2,1-3H3
InChIKeyNZYUXKJZTLRWBM-UHFFFAOYSA-N
MW455.44 g/mol
LogP4.57
Rot. Bonds6

About 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N,N-bis(2,2,2-trifluoroethyl)prop-2-enamide

3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N,N-bis(2,2,2-trifluoroethyl)prop-2-enamide (PubChem CID 87407947) has the molecular formula C20H27F6N3O2 and a molecular weight of 455.44 g/mol. Its IUPAC name is 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N,N-bis(2,2,2-trifluoroethyl)prop-2-enamide.

Molecular Properties

Compound Name3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N,N-bis(2,2,2-trifluoroethyl)prop-2-enamide
PubChem CID87407947
Molecular FormulaC20H27F6N3O2
Molecular Weight455.44 g/mol
Exact Mass455.20
IUPAC Name3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N,N-bis(2,2,2-trifluoroethyl)prop-2-enamide
SMILESCC(C)(C)c1nc(C=CC(=O)N(CC(F)(F)F)CC(F)(F)F)cn1CC1CCOCC1
InChIInChI=1S/C20H27F6N3O2/c1-18(2,3)17-27-15(11-28(17)10-14-6-8-31-9-7-14)4-5-16(30)29(12-19(21,22)23)13-20(24,25)26/h4-5,11,14H,6-10,12-13H2,1-3H3
InChIKeyNZYUXKJZTLRWBM-UHFFFAOYSA-N
XLogP4.57
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N,N-bis(2,2,2-trifluoroethyl)prop-2-enamide?
The IUPAC name of 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N,N-bis(2,2,2-trifluoroethyl)prop-2-enamide (CID 87407947) is 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N,N-bis(2,2,2-trifluoroethyl)prop-2-enamide.
What is the SMILES notation for 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N,N-bis(2,2,2-trifluoroethyl)prop-2-enamide?
The canonical SMILES for 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N,N-bis(2,2,2-trifluoroethyl)prop-2-enamide is CC(C)(C)c1nc(C=CC(=O)N(CC(F)(F)F)CC(F)(F)F)cn1CC1CCOCC1.
What is the InChIKey of 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N,N-bis(2,2,2-trifluoroethyl)prop-2-enamide?
The InChIKey is NZYUXKJZTLRWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F6N3O2/c1-18(2,3)17-27-15(11-28(17)10-14-6-8-31-9-7-14)4-5-16(30)29(12-19(21,22)23)13-20(24,25)26/h4-5,11,14H,6-10,12-13H2,1-3H3.
What are the key properties of 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N,N-bis(2,2,2-trifluoroethyl)prop-2-enamide?
3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N,N-bis(2,2,2-trifluoroethyl)prop-2-enamide has a molecular weight of 455.44 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-N,N-bis(2,2,2-trifluoroethyl)prop-2-enamide is sourced from PubChem (CID 87407947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).