(2S)-N-(2-fluoroethyl)-2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]carbamoylamino]propanamide

C15H21F2N3O3 — CID 124843702

IUPAC(2S)-N-(2-fluoroethyl)-2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]carbamoylamino]propanamide
SMILESCOc1ccc([C@H](C)NC(=O)N[C@@H](C)C(=O)NCCF)cc1F
InChIInChI=1S/C15H21F2N3O3/c1-9(11-4-5-13(23-3)12(17)8-11)19-15(22)20-10(2)14(21)18-7-6-16/h4-5,8-10H,6-7H2,1-3H3,(H,18,21)(H2,19,20,22)/t9-,10-/m0/s1
InChIKeyFCBUWCRREZYBHL-UWVGGRQHSA-N
MW329.35 g/mol
LogP1.67
Rot. Bonds7

About (2S)-N-(2-fluoroethyl)-2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]carbamoylamino]propanamide

(2S)-N-(2-fluoroethyl)-2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]carbamoylamino]propanamide (PubChem CID 124843702) has the molecular formula C15H21F2N3O3 and a molecular weight of 329.35 g/mol. Its IUPAC name is (2S)-N-(2-fluoroethyl)-2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]carbamoylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-fluoroethyl)-2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]carbamoylamino]propanamide
PubChem CID124843702
Molecular FormulaC15H21F2N3O3
Molecular Weight329.35 g/mol
Exact Mass329.16
IUPAC Name(2S)-N-(2-fluoroethyl)-2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]carbamoylamino]propanamide
SMILESCOc1ccc([C@H](C)NC(=O)N[C@@H](C)C(=O)NCCF)cc1F
InChIInChI=1S/C15H21F2N3O3/c1-9(11-4-5-13(23-3)12(17)8-11)19-15(22)20-10(2)14(21)18-7-6-16/h4-5,8-10H,6-7H2,1-3H3,(H,18,21)(H2,19,20,22)/t9-,10-/m0/s1
InChIKeyFCBUWCRREZYBHL-UWVGGRQHSA-N
XLogP1.67
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-N-(2-fluoroethyl)-2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]carbamoylamino]propanamide with MolForge

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Related Compounds

N-(2-fluoroethyl)-2-[1-(3-fluoro-4-methoxyphenyl)ethylcarbamoylamino]propanamide
CID 119051460
1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(1-hydroxypropan-2-yl)urea
CID 110892876
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(1S)-2-methyl-1-phenylpropyl]urea
CID 30302598
1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(1S)-2-methyl-1-phenylpropyl]urea
CID 30302600
1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea
CID 94168627
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3,3-dimethylbutanamide
CID 46828553
N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2,2-diphenylacetamide
CID 9051417
(2R)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylsulfonylpropanamide
CID 94024950
2-(2-aminoethoxy)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide
CID 79473917
1-cyclopentyl-3-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]urea
CID 38163692
1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[2-(4-nitroanilino)ethyl]urea
CID 86914296
5-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-3-methyl-5-oxopentanoic acid
CID 62966105

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-fluoroethyl)-2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]carbamoylamino]propanamide?
The IUPAC name of (2S)-N-(2-fluoroethyl)-2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]carbamoylamino]propanamide (CID 124843702) is (2S)-N-(2-fluoroethyl)-2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]carbamoylamino]propanamide.
What is the SMILES notation for (2S)-N-(2-fluoroethyl)-2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]carbamoylamino]propanamide?
The canonical SMILES for (2S)-N-(2-fluoroethyl)-2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]carbamoylamino]propanamide is COc1ccc([C@H](C)NC(=O)N[C@@H](C)C(=O)NCCF)cc1F.
What is the InChIKey of (2S)-N-(2-fluoroethyl)-2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]carbamoylamino]propanamide?
The InChIKey is FCBUWCRREZYBHL-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H21F2N3O3/c1-9(11-4-5-13(23-3)12(17)8-11)19-15(22)20-10(2)14(21)18-7-6-16/h4-5,8-10H,6-7H2,1-3H3,(H,18,21)(H2,19,20,22)/t9-,10-/m0/s1.
What are the key properties of (2S)-N-(2-fluoroethyl)-2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]carbamoylamino]propanamide?
(2S)-N-(2-fluoroethyl)-2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]carbamoylamino]propanamide has a molecular weight of 329.35 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-fluoroethyl)-2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]carbamoylamino]propanamide is sourced from PubChem (CID 124843702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).