N-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide

C22H23F2N3O4 — CID 55737442

IUPACN-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide
SMILESCOc1cc(C=CC(=O)Nc2ccccc2NC(=O)N2CCCC2)ccc1OC(F)F
InChIInChI=1S/C22H23F2N3O4/c1-30-19-14-15(8-10-18(19)31-21(23)24)9-11-20(28)25-16-6-2-3-7-17(16)26-22(29)27-12-4-5-13-27/h2-3,6-11,14,21H,4-5,12-13H2,1H3,(H,25,28)(H,26,29)
InChIKeyDZRGBCHXGMFVFY-UHFFFAOYSA-N
MW431.44 g/mol
LogP4.58
Rot. Bonds7

About N-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide

N-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide (PubChem CID 55737442) has the molecular formula C22H23F2N3O4 and a molecular weight of 431.44 g/mol. Its IUPAC name is N-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide
PubChem CID55737442
Molecular FormulaC22H23F2N3O4
Molecular Weight431.44 g/mol
Exact Mass431.17
IUPAC NameN-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide
SMILESCOc1cc(C=CC(=O)Nc2ccccc2NC(=O)N2CCCC2)ccc1OC(F)F
InChIInChI=1S/C22H23F2N3O4/c1-30-19-14-15(8-10-18(19)31-21(23)24)9-11-20(28)25-16-6-2-3-7-17(16)26-22(29)27-12-4-5-13-27/h2-3,6-11,14,21H,4-5,12-13H2,1H3,(H,25,28)(H,26,29)
InChIKeyDZRGBCHXGMFVFY-UHFFFAOYSA-N
XLogP4.58
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-N-[2-(piperidine-1-carbonyl)phenyl]prop-2-enamide
CID 6234232
3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 74853242
N-[2-(difluoromethoxy)phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 102603110
(E)-N-(2-butoxyphenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 52707582
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(5-fluoro-2-methylphenyl)prop-2-enamide
CID 18226955
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 3646487
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-pyrazol-1-yl-3-pyridinyl)prop-2-enamide
CID 30884903
(E)-N-(4-bromo-2-fluorophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 16552810
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 2666277
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3,5-dimethylphenyl)prop-2-enamide
CID 7961050
3-[4-methoxy-3-(pyrrolidine-1-carbonylamino)phenyl]prop-2-enoic acid
CID 79156536
methyl 3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]-4-methylbenzoate
CID 4811539

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide (CID 55737442) is N-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide is COc1cc(C=CC(=O)Nc2ccccc2NC(=O)N2CCCC2)ccc1OC(F)F.
What is the InChIKey of N-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is DZRGBCHXGMFVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O4/c1-30-19-14-15(8-10-18(19)31-21(23)24)9-11-20(28)25-16-6-2-3-7-17(16)26-22(29)27-12-4-5-13-27/h2-3,6-11,14,21H,4-5,12-13H2,1H3,(H,25,28)(H,26,29).
What are the key properties of N-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide?
N-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 431.44 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 55737442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).