N-[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-6-oxohexyl]-2,3-dihydro-1-benzofuran-2-carboxamide

C19H25F2N3O3 — CID 72615126

IUPACN-[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-6-oxohexyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESNC(CCCCNC(=O)C1Cc2ccccc2O1)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C19H25F2N3O3/c20-19(21)8-10-24(12-19)18(26)14(22)6-3-4-9-23-17(25)16-11-13-5-1-2-7-15(13)27-16/h1-2,5,7,14,16H,3-4,6,8-12,22H2,(H,23,25)
InChIKeyPATRPPWEHCPCKQ-UHFFFAOYSA-N
MW381.42 g/mol
LogP1.47
Rot. Bonds7

About N-[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-6-oxohexyl]-2,3-dihydro-1-benzofuran-2-carboxamide

N-[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-6-oxohexyl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 72615126) has the molecular formula C19H25F2N3O3 and a molecular weight of 381.42 g/mol. Its IUPAC name is N-[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-6-oxohexyl]-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-6-oxohexyl]-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID72615126
Molecular FormulaC19H25F2N3O3
Molecular Weight381.42 g/mol
Exact Mass381.19
IUPAC NameN-[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-6-oxohexyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESNC(CCCCNC(=O)C1Cc2ccccc2O1)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C19H25F2N3O3/c20-19(21)8-10-24(12-19)18(26)14(22)6-3-4-9-23-17(25)16-11-13-5-1-2-7-15(13)27-16/h1-2,5,7,14,16H,3-4,6,8-12,22H2,(H,23,25)
InChIKeyPATRPPWEHCPCKQ-UHFFFAOYSA-N
XLogP1.47
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(R)-N-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phenylethyl)-N-methyl-2,3-dihydrobenzofuran-2-carboxamide
CID 23567109
(S)-N-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phenylethyl)-N-methyl-2,3-dihydrobenzofuran-2-carboxamide
CID 23567127
N-[7-(hydroxyamino)-7-oxoheptyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 44365258
2,3-Dihydro-1-benzofuran-2-yl(piperidin-1-yl)methanone
CID 2842480
Brl 36378
CID 134835
(2S)-1-acetyl-N-[[5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide
CID 45166182
2-Benzofurancarboxamide, 2,3-dihydro-N-(2-(diethylamino)ethyl)-
CID 206137
(2S)-N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 45166420
(2S)-1-acetyl-N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide
CID 45166804
3,3,3-trifluoro-N-(1-{2-[2-oxo-2-(pyrrolidin-1-yl)ethoxy]phenyl}propyl)propanamide
CID 51121407
N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[2-(trifluoromethyl)phenoxy]propanamide
CID 53562440
N-(2-amino-2-oxoethyl)-5-chloro-N-cyclopentyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 56817919

Frequently Asked Questions

What is the IUPAC name of N-[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-6-oxohexyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-6-oxohexyl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 72615126) is N-[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-6-oxohexyl]-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-6-oxohexyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-6-oxohexyl]-2,3-dihydro-1-benzofuran-2-carboxamide is NC(CCCCNC(=O)C1Cc2ccccc2O1)C(=O)N1CCC(F)(F)C1.
What is the InChIKey of N-[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-6-oxohexyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is PATRPPWEHCPCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N3O3/c20-19(21)8-10-24(12-19)18(26)14(22)6-3-4-9-23-17(25)16-11-13-5-1-2-7-15(13)27-16/h1-2,5,7,14,16H,3-4,6,8-12,22H2,(H,23,25).
What are the key properties of N-[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-6-oxohexyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
N-[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-6-oxohexyl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 381.42 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-amino-6-(3,3-difluoropyrrolidin-1-yl)-6-oxohexyl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 72615126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).