3-(1,3-benzodioxol-5-yl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide

C21H20FN3O3 — CID 31504084

IUPAC3-(1,3-benzodioxol-5-yl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
SMILESCn1ccnc1[C@H](NC(=O)CCc1ccc2c(c1)OCO2)c1cccc(F)c1
InChIInChI=1S/C21H20FN3O3/c1-25-10-9-23-21(25)20(15-3-2-4-16(22)12-15)24-19(26)8-6-14-5-7-17-18(11-14)28-13-27-17/h2-5,7,9-12,20H,6,8,13H2,1H3,(H,24,26)/t20-/m1/s1
InChIKeyUZLQQGFPCJYAKZ-HXUWFJFHSA-N
MW381.41 g/mol
LogP3.13
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide

3-(1,3-benzodioxol-5-yl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide (PubChem CID 31504084) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
PubChem CID31504084
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
SMILESCn1ccnc1[C@H](NC(=O)CCc1ccc2c(c1)OCO2)c1cccc(F)c1
InChIInChI=1S/C21H20FN3O3/c1-25-10-9-23-21(25)20(15-3-2-4-16(22)12-15)24-19(26)8-6-14-5-7-17-18(11-14)28-13-27-17/h2-5,7,9-12,20H,6,8,13H2,1H3,(H,24,26)/t20-/m1/s1
InChIKeyUZLQQGFPCJYAKZ-HXUWFJFHSA-N
XLogP3.13
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 31359845
3-(3-chloro-4-methylphenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 24625692
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide
CID 31360214
3-(1,3-benzodioxol-5-yl)-N-[cyclopropyl-(1-methylimidazol-2-yl)methyl]propanamide
CID 91781119
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 46647829
N-benzhydryl-3-(1,3-benzodioxol-5-yl)propanamide
CID 51276777
2-(3-fluorophenyl)-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 40952505
3-(4-methoxyphenyl)-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51269269
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 46528242
N-[(3,4-difluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3-fluorophenyl)acetamide
CID 16675064
N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]cyclopropanecarboxamide
CID 25341762
4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide
CID 55453262

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide (CID 31504084) is 3-(1,3-benzodioxol-5-yl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide is Cn1ccnc1[C@H](NC(=O)CCc1ccc2c(c1)OCO2)c1cccc(F)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide?
The InChIKey is UZLQQGFPCJYAKZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-25-10-9-23-21(25)20(15-3-2-4-16(22)12-15)24-19(26)8-6-14-5-7-17-18(11-14)28-13-27-17/h2-5,7,9-12,20H,6,8,13H2,1H3,(H,24,26)/t20-/m1/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide?
3-(1,3-benzodioxol-5-yl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide has a molecular weight of 381.41 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide is sourced from PubChem (CID 31504084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).