[3-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]carbamate;molecular hydrogen

C22H34F2N2O5 — CID 176701184

IUPAC[3-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]carbamate;molecular hydrogen
SMILESC=CC(=O)N1CCC(CF)(OC(=O)NCCOCCO/C(=C/C(=C)F)C(=C)C(C)C)C1.[H][H]
InChIInChI=1S/C22H32F2N2O5.H2/c1-6-20(27)26-9-7-22(14-23,15-26)31-21(28)25-8-10-29-11-12-30-19(13-17(4)24)18(5)16(2)3;/h6,13,16H,1,4-5,7-12,14-15H2,2-3H3,(H,25,28);1H/b19-13+;
InChIKeyUXMZAPNLTPDCKO-XTWSRORZSA-N
MW444.52 g/mol
LogP3.70
Rot. Bonds13

About [3-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]carbamate;molecular hydrogen

[3-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]carbamate;molecular hydrogen (PubChem CID 176701184) has the molecular formula C22H34F2N2O5 and a molecular weight of 444.52 g/mol. Its IUPAC name is [3-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]carbamate;molecular hydrogen.

Molecular Properties

Compound Name[3-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]carbamate;molecular hydrogen
PubChem CID176701184
Molecular FormulaC22H34F2N2O5
Molecular Weight444.52 g/mol
Exact Mass444.24
IUPAC Name[3-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]carbamate;molecular hydrogen
SMILESC=CC(=O)N1CCC(CF)(OC(=O)NCCOCCO/C(=C/C(=C)F)C(=C)C(C)C)C1.[H][H]
InChIInChI=1S/C22H32F2N2O5.H2/c1-6-20(27)26-9-7-22(14-23,15-26)31-21(28)25-8-10-29-11-12-30-19(13-17(4)24)18(5)16(2)3;/h6,13,16H,1,4-5,7-12,14-15H2,2-3H3,(H,25,28);1H/b19-13+;
InChIKeyUXMZAPNLTPDCKO-XTWSRORZSA-N
XLogP3.70
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [3-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]carbamate;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-propanoylpyrrolidin-3-yl) N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]carbamate
CID 176700378
(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
2-cyclobutyl-N-[2-[2-[(3E)-5-fluoro-2-methylhexa-1,3,5-trien-3-yl]oxyethoxy]ethyl]acetamide;ethane
CID 176700323
2-[2-(2-methylbutoxy)ethoxycarbonylamino]ethyl prop-2-enoate
CID 58252677
N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]prop-2-enamide
CID 172914434
N-[2-[2-(ethylamino)ethoxy]ethyl]-2-methylpropanamide;molecular hydrogen
CID 172574109
tert-butyl N-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethyl]carbamate
CID 101164544
N-[2-(2-aminoethoxy)ethyl]prop-2-enamide
CID 88553408
3-hydroxy-1-prop-2-enoyl-N-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrrolidine-3-carboxamide
CID 172889677
1-[(3S)-3-amino-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 144855598
2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2-methylpropanoate
CID 140648691
propan-2-yl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate
CID 116656095

Frequently Asked Questions

What is the IUPAC name of [3-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]carbamate;molecular hydrogen?
The IUPAC name of [3-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]carbamate;molecular hydrogen (CID 176701184) is [3-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]carbamate;molecular hydrogen.
What is the SMILES notation for [3-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]carbamate;molecular hydrogen?
The canonical SMILES for [3-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]carbamate;molecular hydrogen is C=CC(=O)N1CCC(CF)(OC(=O)NCCOCCO/C(=C/C(=C)F)C(=C)C(C)C)C1.[H][H].
What is the InChIKey of [3-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]carbamate;molecular hydrogen?
The InChIKey is UXMZAPNLTPDCKO-XTWSRORZSA-N. The full InChI is InChI=1S/C22H32F2N2O5.H2/c1-6-20(27)26-9-7-22(14-23,15-26)31-21(28)25-8-10-29-11-12-30-19(13-17(4)24)18(5)16(2)3;/h6,13,16H,1,4-5,7-12,14-15H2,2-3H3,(H,25,28);1H/b19-13+;.
What are the key properties of [3-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]carbamate;molecular hydrogen?
[3-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]carbamate;molecular hydrogen has a molecular weight of 444.52 g/mol, XLogP of 3.70, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(fluoromethyl)-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]ethyl]carbamate;molecular hydrogen is sourced from PubChem (CID 176701184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).