N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide

C19H16FN3O3 — CID 31359845

IUPACN-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCn1ccnc1[C@@H](NC(=O)c1ccc2c(c1)OCO2)c1cccc(F)c1
InChIInChI=1S/C19H16FN3O3/c1-23-8-7-21-18(23)17(12-3-2-4-14(20)9-12)22-19(24)13-5-6-15-16(10-13)26-11-25-15/h2-10,17H,11H2,1H3,(H,22,24)/t17-/m0/s1
InChIKeyISGXSDFCHIKCMN-KRWDZBQOSA-N
MW353.35 g/mol
LogP2.81
Rot. Bonds4

About N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide

N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 31359845) has the molecular formula C19H16FN3O3 and a molecular weight of 353.35 g/mol. Its IUPAC name is N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID31359845
Molecular FormulaC19H16FN3O3
Molecular Weight353.35 g/mol
Exact Mass353.12
IUPAC NameN-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
SMILESCn1ccnc1[C@@H](NC(=O)c1ccc2c(c1)OCO2)c1cccc(F)c1
InChIInChI=1S/C19H16FN3O3/c1-23-8-7-21-18(23)17(12-3-2-4-14(20)9-12)22-19(24)13-5-6-15-16(10-13)26-11-25-15/h2-10,17H,11H2,1H3,(H,22,24)/t17-/m0/s1
InChIKeyISGXSDFCHIKCMN-KRWDZBQOSA-N
XLogP2.81
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 31504084
N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methylpyrazole-4-carboxamide
CID 31503143
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide
CID 31360214
N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 27900176
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methyl-3-pyrrol-1-ylbenzamide
CID 24597988
4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 25406619
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,5-dimethylfuran-3-carboxamide
CID 47014678
N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3,5-dimethoxy-4-methylbenzamide
CID 25341523
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-6-morpholin-4-ylpyridine-3-carboxamide
CID 46513046
N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(methylsulfonylmethyl)benzamide
CID 31502802
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 46698449
N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methylpyrazine-2-carboxamide
CID 25356221

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 31359845) is N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide is Cn1ccnc1[C@@H](NC(=O)c1ccc2c(c1)OCO2)c1cccc(F)c1.
What is the InChIKey of N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ISGXSDFCHIKCMN-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H16FN3O3/c1-23-8-7-21-18(23)17(12-3-2-4-14(20)9-12)22-19(24)13-5-6-15-16(10-13)26-11-25-15/h2-10,17H,11H2,1H3,(H,22,24)/t17-/m0/s1.
What are the key properties of N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide?
N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 353.35 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 31359845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).