N-[4-[[(S)-(4-bromo-2-fluorophenyl)-phenylmethyl]amino]-4-oxobutyl]furan-2-carboxamide

C22H20BrFN2O3 — CID 51965230

IUPACN-[4-[[(S)-(4-bromo-2-fluorophenyl)-phenylmethyl]amino]-4-oxobutyl]furan-2-carboxamide
SMILESO=C(CCCNC(=O)c1ccco1)N[C@@H](c1ccccc1)c1ccc(Br)cc1F
InChIInChI=1S/C22H20BrFN2O3/c23-16-10-11-17(18(24)14-16)21(15-6-2-1-3-7-15)26-20(27)9-4-12-25-22(28)19-8-5-13-29-19/h1-3,5-8,10-11,13-14,21H,4,9,12H2,(H,25,28)(H,26,27)/t21-/m0/s1
InChIKeyFUSDAQWHOSKBPP-NRFANRHFSA-N
MW459.32 g/mol
LogP4.60
Rot. Bonds8

About N-[4-[[(S)-(4-bromo-2-fluorophenyl)-phenylmethyl]amino]-4-oxobutyl]furan-2-carboxamide

N-[4-[[(S)-(4-bromo-2-fluorophenyl)-phenylmethyl]amino]-4-oxobutyl]furan-2-carboxamide (PubChem CID 51965230) has the molecular formula C22H20BrFN2O3 and a molecular weight of 459.32 g/mol. Its IUPAC name is N-[4-[[(S)-(4-bromo-2-fluorophenyl)-phenylmethyl]amino]-4-oxobutyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[(S)-(4-bromo-2-fluorophenyl)-phenylmethyl]amino]-4-oxobutyl]furan-2-carboxamide
PubChem CID51965230
Molecular FormulaC22H20BrFN2O3
Molecular Weight459.32 g/mol
Exact Mass458.06
IUPAC NameN-[4-[[(S)-(4-bromo-2-fluorophenyl)-phenylmethyl]amino]-4-oxobutyl]furan-2-carboxamide
SMILESO=C(CCCNC(=O)c1ccco1)N[C@@H](c1ccccc1)c1ccc(Br)cc1F
InChIInChI=1S/C22H20BrFN2O3/c23-16-10-11-17(18(24)14-16)21(15-6-2-1-3-7-15)26-20(27)9-4-12-25-22(28)19-8-5-13-29-19/h1-3,5-8,10-11,13-14,21H,4,9,12H2,(H,25,28)(H,26,27)/t21-/m0/s1
InChIKeyFUSDAQWHOSKBPP-NRFANRHFSA-N
XLogP4.60
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.32
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-2-fluorophenyl)-phenylmethyl]furan-2-carboxamide
CID 55857773
N-[3-[[(4-bromo-2-fluorophenyl)-phenylmethyl]amino]-3-oxopropyl]-2-methylbenzamide
CID 60523190
4-amino-N-[(4-bromo-2-fluorophenyl)-phenylmethyl]pentanamide
CID 120560847
N-[4-[1-(4-bromophenyl)propylamino]-4-oxobutyl]furan-2-carboxamide
CID 43022777
N-[4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutyl]furan-2-carboxamide
CID 65312462
N-[4-[1-(2-bromophenyl)ethylamino]-4-oxobutyl]furan-2-carboxamide
CID 51181201
N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]furan-2-carboxamide
CID 43418787
N-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-4-oxobutyl]furan-2-carboxamide
CID 79030673
N-[(4-bromo-2-fluorophenyl)-phenylmethyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119738549
N-[4-[[(R)-cyclohexyl(phenyl)methyl]amino]-4-oxobutyl]furan-2-carboxamide
CID 39594557
2-[4-(furan-2-carbonylamino)butanoylamino]-3-methylbutanoic acid
CID 43353978
N-[4-[[2-(2-fluorophenyl)-2-methylpropyl]amino]-4-oxobutyl]furan-2-carboxamide
CID 51103819

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(S)-(4-bromo-2-fluorophenyl)-phenylmethyl]amino]-4-oxobutyl]furan-2-carboxamide?
The IUPAC name of N-[4-[[(S)-(4-bromo-2-fluorophenyl)-phenylmethyl]amino]-4-oxobutyl]furan-2-carboxamide (CID 51965230) is N-[4-[[(S)-(4-bromo-2-fluorophenyl)-phenylmethyl]amino]-4-oxobutyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[[(S)-(4-bromo-2-fluorophenyl)-phenylmethyl]amino]-4-oxobutyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[[(S)-(4-bromo-2-fluorophenyl)-phenylmethyl]amino]-4-oxobutyl]furan-2-carboxamide is O=C(CCCNC(=O)c1ccco1)N[C@@H](c1ccccc1)c1ccc(Br)cc1F.
What is the InChIKey of N-[4-[[(S)-(4-bromo-2-fluorophenyl)-phenylmethyl]amino]-4-oxobutyl]furan-2-carboxamide?
The InChIKey is FUSDAQWHOSKBPP-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20BrFN2O3/c23-16-10-11-17(18(24)14-16)21(15-6-2-1-3-7-15)26-20(27)9-4-12-25-22(28)19-8-5-13-29-19/h1-3,5-8,10-11,13-14,21H,4,9,12H2,(H,25,28)(H,26,27)/t21-/m0/s1.
What are the key properties of N-[4-[[(S)-(4-bromo-2-fluorophenyl)-phenylmethyl]amino]-4-oxobutyl]furan-2-carboxamide?
N-[4-[[(S)-(4-bromo-2-fluorophenyl)-phenylmethyl]amino]-4-oxobutyl]furan-2-carboxamide has a molecular weight of 459.32 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(S)-(4-bromo-2-fluorophenyl)-phenylmethyl]amino]-4-oxobutyl]furan-2-carboxamide is sourced from PubChem (CID 51965230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).