(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl) N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;molecular hydrogen

C21H29F3N2O5 — CID 176700782

IUPAC(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl) N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;molecular hydrogen
SMILESC=CC(=O)N1CC(OC(=O)NCCOCCOc2cc(F)ccc2C(C)C)C(F)(F)C1.[H][H]
InChIInChI=1S/C21H27F3N2O5.H2/c1-4-19(27)26-12-18(21(23,24)13-26)31-20(28)25-7-8-29-9-10-30-17-11-15(22)5-6-16(17)14(2)3;/h4-6,11,14,18H,1,7-10,12-13H2,2-3H3,(H,25,28);1H
InChIKeyWRQNENNHHWHAML-UHFFFAOYSA-N
MW446.47 g/mol
LogP3.35
Rot. Bonds10

About (4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl) N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;molecular hydrogen

(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl) N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;molecular hydrogen (PubChem CID 176700782) has the molecular formula C21H29F3N2O5 and a molecular weight of 446.47 g/mol. Its IUPAC name is (4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl) N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;molecular hydrogen.

Molecular Properties

Compound Name(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl) N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;molecular hydrogen
PubChem CID176700782
Molecular FormulaC21H29F3N2O5
Molecular Weight446.47 g/mol
Exact Mass446.20
IUPAC Name(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl) N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;molecular hydrogen
SMILESC=CC(=O)N1CC(OC(=O)NCCOCCOc2cc(F)ccc2C(C)C)C(F)(F)C1.[H][H]
InChIInChI=1S/C21H27F3N2O5.H2/c1-4-19(27)26-12-18(21(23,24)13-26)31-20(28)25-7-8-29-9-10-30-17-11-15(22)5-6-16(17)14(2)3;/h4-6,11,14,18H,1,7-10,12-13H2,2-3H3,(H,25,28);1H
InChIKeyWRQNENNHHWHAML-UHFFFAOYSA-N
XLogP3.35
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl) N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;molecular hydrogen?
The IUPAC name of (4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl) N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;molecular hydrogen (CID 176700782) is (4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl) N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;molecular hydrogen.
What is the SMILES notation for (4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl) N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;molecular hydrogen?
The canonical SMILES for (4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl) N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;molecular hydrogen is C=CC(=O)N1CC(OC(=O)NCCOCCOc2cc(F)ccc2C(C)C)C(F)(F)C1.[H][H].
What is the InChIKey of (4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl) N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;molecular hydrogen?
The InChIKey is WRQNENNHHWHAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O5.H2/c1-4-19(27)26-12-18(21(23,24)13-26)31-20(28)25-7-8-29-9-10-30-17-11-15(22)5-6-16(17)14(2)3;/h4-6,11,14,18H,1,7-10,12-13H2,2-3H3,(H,25,28);1H.
What are the key properties of (4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl) N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;molecular hydrogen?
(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl) N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;molecular hydrogen has a molecular weight of 446.47 g/mol, XLogP of 3.35, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl) N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;molecular hydrogen is sourced from PubChem (CID 176700782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).