(2S)-2-(4-cyanophenoxy)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide

C21H19FN4O2 — CID 40954034

IUPAC(2S)-2-(4-cyanophenoxy)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)N[C@@H](c1ccccc1F)c1nccn1C
InChIInChI=1S/C21H19FN4O2/c1-14(28-16-9-7-15(13-23)8-10-16)21(27)25-19(20-24-11-12-26(20)2)17-5-3-4-6-18(17)22/h3-12,14,19H,1-2H3,(H,25,27)/t14-,19-/m0/s1
InChIKeyUTYAMXXVJYVKHJ-LIRRHRJNSA-N
MW378.41 g/mol
LogP3.10
Rot. Bonds6

About (2S)-2-(4-cyanophenoxy)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide

(2S)-2-(4-cyanophenoxy)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide (PubChem CID 40954034) has the molecular formula C21H19FN4O2 and a molecular weight of 378.41 g/mol. Its IUPAC name is (2S)-2-(4-cyanophenoxy)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-cyanophenoxy)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
PubChem CID40954034
Molecular FormulaC21H19FN4O2
Molecular Weight378.41 g/mol
Exact Mass378.15
IUPAC Name(2S)-2-(4-cyanophenoxy)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)N[C@@H](c1ccccc1F)c1nccn1C
InChIInChI=1S/C21H19FN4O2/c1-14(28-16-9-7-15(13-23)8-10-16)21(27)25-19(20-24-11-12-26(20)2)17-5-3-4-6-18(17)22/h3-12,14,19H,1-2H3,(H,25,27)/t14-,19-/m0/s1
InChIKeyUTYAMXXVJYVKHJ-LIRRHRJNSA-N
XLogP3.10
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(4-bromophenoxy)-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]propanamide
CID 25372368
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-phenoxypropanamide
CID 47014676
(2R)-2-(4-chlorophenoxy)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 40952493
(2R)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-methylphenoxy)propanamide
CID 25369016
3-(2-fluorophenyl)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 37295393
4-cyano-N-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 42923268
N-[3-[[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoylamino]propyl]acetamide
CID 36973030
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3-methyl-4-propan-2-ylphenoxy)propanamide
CID 47046905
3-amino-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide;dihydrochloride
CID 119837361
2-(2-fluorophenoxy)-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25352041
2-(2,6-dimethylphenoxy)-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 17417006
1-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2S)-4-phenylbutan-2-yl]urea
CID 36508070

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-cyanophenoxy)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide?
The IUPAC name of (2S)-2-(4-cyanophenoxy)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide (CID 40954034) is (2S)-2-(4-cyanophenoxy)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide.
What is the SMILES notation for (2S)-2-(4-cyanophenoxy)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide?
The canonical SMILES for (2S)-2-(4-cyanophenoxy)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide is C[C@H](Oc1ccc(C#N)cc1)C(=O)N[C@@H](c1ccccc1F)c1nccn1C.
What is the InChIKey of (2S)-2-(4-cyanophenoxy)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide?
The InChIKey is UTYAMXXVJYVKHJ-LIRRHRJNSA-N. The full InChI is InChI=1S/C21H19FN4O2/c1-14(28-16-9-7-15(13-23)8-10-16)21(27)25-19(20-24-11-12-26(20)2)17-5-3-4-6-18(17)22/h3-12,14,19H,1-2H3,(H,25,27)/t14-,19-/m0/s1.
What are the key properties of (2S)-2-(4-cyanophenoxy)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide?
(2S)-2-(4-cyanophenoxy)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide has a molecular weight of 378.41 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-cyanophenoxy)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide is sourced from PubChem (CID 40954034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).