(2R)-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide

C20H18FN3O2 — CID 31503253

IUPAC(2R)-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCn1ccnc1[C@@H](NC(=O)[C@H]1Cc2ccccc2O1)c1cccc(F)c1
InChIInChI=1S/C20H18FN3O2/c1-24-10-9-22-19(24)18(14-6-4-7-15(21)11-14)23-20(25)17-12-13-5-2-3-8-16(13)26-17/h2-11,17-18H,12H2,1H3,(H,23,25)/t17-,18+/m1/s1
InChIKeyXBJXLVCXPUOORV-MSOLQXFVSA-N
MW351.38 g/mol
LogP2.77
Rot. Bonds4

About (2R)-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide

(2R)-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 31503253) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is (2R)-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID31503253
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Name(2R)-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCn1ccnc1[C@@H](NC(=O)[C@H]1Cc2ccccc2O1)c1cccc(F)c1
InChIInChI=1S/C20H18FN3O2/c1-24-10-9-22-19(24)18(14-6-4-7-15(21)11-14)23-20(25)17-12-13-5-2-3-8-16(13)26-17/h2-11,17-18H,12H2,1H3,(H,23,25)/t17-,18+/m1/s1
InChIKeyXBJXLVCXPUOORV-MSOLQXFVSA-N
XLogP2.77
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-methylimidazol-2-yl)-phenylmethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18103540
N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]cyclopropanecarboxamide
CID 25341762
(1R)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]cyclohex-3-ene-1-carboxamide
CID 31503500
(2S)-5-chloro-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 25351458
(3R)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 51927321
N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methylpyrazine-2-carboxamide
CID 25356221
N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 31359845
3-amino-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]cyclohexane-1-carboxamide
CID 119837332
N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methylpyrazole-4-carboxamide
CID 31503143
N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-hydroxypiperidine-1-carboxamide
CID 95134781
2-chloro-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 47014672
1-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-hydroxycyclohexyl)urea
CID 94149785

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (2R)-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 31503253) is (2R)-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (2R)-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (2R)-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide is Cn1ccnc1[C@@H](NC(=O)[C@H]1Cc2ccccc2O1)c1cccc(F)c1.
What is the InChIKey of (2R)-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is XBJXLVCXPUOORV-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H18FN3O2/c1-24-10-9-22-19(24)18(14-6-4-7-15(21)11-14)23-20(25)17-12-13-5-2-3-8-16(13)26-17/h2-11,17-18H,12H2,1H3,(H,23,25)/t17-,18+/m1/s1.
What are the key properties of (2R)-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide?
(2R)-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 351.38 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 31503253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).