(2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-(1H-imidazol-5-yl)-N-prop-2-enylpropanamide

C18H21FN4O2 — CID 46988036

IUPAC(2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-(1H-imidazol-5-yl)-N-prop-2-enylpropanamide
SMILESC=CCN(Cc1ccc(F)cc1)C(=O)[C@H](Cc1cnc[nH]1)NC(C)=O
InChIInChI=1S/C18H21FN4O2/c1-3-8-23(11-14-4-6-15(19)7-5-14)18(25)17(22-13(2)24)9-16-10-20-12-21-16/h3-7,10,12,17H,1,8-9,11H2,2H3,(H,20,21)(H,22,24)/t17-/m0/s1
InChIKeyOHRSAMSUJMHGEF-KRWDZBQOSA-N
MW344.39 g/mol
LogP1.81
Rot. Bonds8

About (2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-(1H-imidazol-5-yl)-N-prop-2-enylpropanamide

(2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-(1H-imidazol-5-yl)-N-prop-2-enylpropanamide (PubChem CID 46988036) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-(1H-imidazol-5-yl)-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-(1H-imidazol-5-yl)-N-prop-2-enylpropanamide
PubChem CID46988036
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name(2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-(1H-imidazol-5-yl)-N-prop-2-enylpropanamide
SMILESC=CCN(Cc1ccc(F)cc1)C(=O)[C@H](Cc1cnc[nH]1)NC(C)=O
InChIInChI=1S/C18H21FN4O2/c1-3-8-23(11-14-4-6-15(19)7-5-14)18(25)17(22-13(2)24)9-16-10-20-12-21-16/h3-7,10,12,17H,1,8-9,11H2,2H3,(H,20,21)(H,22,24)/t17-/m0/s1
InChIKeyOHRSAMSUJMHGEF-KRWDZBQOSA-N
XLogP1.81
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-acetamido-N,N-dibutyl-3-(1H-imidazol-5-yl)propanamide
CID 154864877
2-acetamido-3-(1H-imidazol-5-yl)propanoate
CID 23278346
2-acetamido-N-benzyl-3-(1H-imidazol-5-yl)-N-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]propanamide
CID 20680272
2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-methylphenyl)methyl]amino]acetic acid
CID 20693281
(2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide
CID 101442129
2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetic acid
CID 18368898
methyl (2S)-3-(1H-imidazol-5-yl)-2-(prop-2-enoxycarbonylamino)propanoate
CID 107876519
(2S)-2-[(4-fluorophenyl)carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 30045335
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide
CID 54404091
methyl (2S)-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 75434004
4-(1H-imidazol-5-yl)-3-(iodoamino)butan-2-one
CID 152954292
(2R)-2-amino-N-[2-(4-fluorophenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide
CID 156533963

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-(1H-imidazol-5-yl)-N-prop-2-enylpropanamide?
The IUPAC name of (2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-(1H-imidazol-5-yl)-N-prop-2-enylpropanamide (CID 46988036) is (2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-(1H-imidazol-5-yl)-N-prop-2-enylpropanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-(1H-imidazol-5-yl)-N-prop-2-enylpropanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-(1H-imidazol-5-yl)-N-prop-2-enylpropanamide is C=CCN(Cc1ccc(F)cc1)C(=O)[C@H](Cc1cnc[nH]1)NC(C)=O.
What is the InChIKey of (2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-(1H-imidazol-5-yl)-N-prop-2-enylpropanamide?
The InChIKey is OHRSAMSUJMHGEF-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-3-8-23(11-14-4-6-15(19)7-5-14)18(25)17(22-13(2)24)9-16-10-20-12-21-16/h3-7,10,12,17H,1,8-9,11H2,2H3,(H,20,21)(H,22,24)/t17-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-(1H-imidazol-5-yl)-N-prop-2-enylpropanamide?
(2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-(1H-imidazol-5-yl)-N-prop-2-enylpropanamide has a molecular weight of 344.39 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-(1H-imidazol-5-yl)-N-prop-2-enylpropanamide is sourced from PubChem (CID 46988036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).