1-[[3-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide

C22H23F2N3O3 — CID 60560416

IUPAC1-[[3-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1Cc1cccc(NC(=O)/C=C/c2ccccc2OC(F)F)c1
InChIInChI=1S/C22H23F2N3O3/c23-22(24)30-19-9-2-1-6-16(19)10-11-20(28)26-17-7-3-5-15(13-17)14-27-12-4-8-18(27)21(25)29/h1-3,5-7,9-11,13,18,22H,4,8,12,14H2,(H2,25,29)(H,26,28)/b11-10+
InChIKeyCMHSDNOMQCIKDA-ZHACJKMWSA-N
MW415.44 g/mol
LogP3.39
Rot. Bonds8

About 1-[[3-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide

1-[[3-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 60560416) has the molecular formula C22H23F2N3O3 and a molecular weight of 415.44 g/mol. Its IUPAC name is 1-[[3-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[[3-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID60560416
Molecular FormulaC22H23F2N3O3
Molecular Weight415.44 g/mol
Exact Mass415.17
IUPAC Name1-[[3-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1Cc1cccc(NC(=O)/C=C/c2ccccc2OC(F)F)c1
InChIInChI=1S/C22H23F2N3O3/c23-22(24)30-19-9-2-1-6-16(19)10-11-20(28)26-17-7-3-5-15(13-17)14-27-12-4-8-18(27)21(25)29/h1-3,5-7,9-11,13,18,22H,4,8,12,14H2,(H2,25,29)(H,26,28)/b11-10+
InChIKeyCMHSDNOMQCIKDA-ZHACJKMWSA-N
XLogP3.39
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.39
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

1-[[3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55984608
1-[[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 47068938
1-[[3-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 75911702
(2S)-1-[[3-[[(2R)-2-phenoxypropanoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 124828194
1-[[3-(hexanoylamino)phenyl]methyl]pyrrolidine-2-carboxamide
CID 47068937
1-[[3-[[4-(difluoromethylsulfanyl)benzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 60560118
1-[[3-[(2-methoxyphenyl)methylamino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 75385102
1-[[3-[(2,3,4-trimethoxybenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55985295
(2S)-1-[[3-[(3,5-dimethylbenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 52507478
(E)-3-[2-(difluoromethoxy)phenyl]-N-[3-(methylcarbamoylamino)phenyl]prop-2-enamide
CID 36824573
1-[[3-[(1-phenylcyclobutanecarbonyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 60560169
(4R)-3-benzoyl-N-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-1,3-thiazolidine-4-carboxamide
CID 55984093

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[[3-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide (CID 60560416) is 1-[[3-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[[3-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[[3-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide is NC(=O)C1CCCN1Cc1cccc(NC(=O)/C=C/c2ccccc2OC(F)F)c1.
What is the InChIKey of 1-[[3-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is CMHSDNOMQCIKDA-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H23F2N3O3/c23-22(24)30-19-9-2-1-6-16(19)10-11-20(28)26-17-7-3-5-15(13-17)14-27-12-4-8-18(27)21(25)29/h1-3,5-7,9-11,13,18,22H,4,8,12,14H2,(H2,25,29)(H,26,28)/b11-10+.
What are the key properties of 1-[[3-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide?
1-[[3-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 415.44 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 60560416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).