(2S)-2-[[(2-cyclohexyloxyacetyl)amino]methyl]-3-(4-fluorophenyl)propanamide

C18H25FN2O3 — CID 95583426

IUPAC(2S)-2-[[(2-cyclohexyloxyacetyl)amino]methyl]-3-(4-fluorophenyl)propanamide
SMILESNC(=O)[C@H](CNC(=O)COC1CCCCC1)Cc1ccc(F)cc1
InChIInChI=1S/C18H25FN2O3/c19-15-8-6-13(7-9-15)10-14(18(20)23)11-21-17(22)12-24-16-4-2-1-3-5-16/h6-9,14,16H,1-5,10-12H2,(H2,20,23)(H,21,22)/t14-/m0/s1
InChIKeyCDKLBPVHIIKOHI-AWEZNQCLSA-N
MW336.41 g/mol
LogP1.94
Rot. Bonds8

About (2S)-2-[[(2-cyclohexyloxyacetyl)amino]methyl]-3-(4-fluorophenyl)propanamide

(2S)-2-[[(2-cyclohexyloxyacetyl)amino]methyl]-3-(4-fluorophenyl)propanamide (PubChem CID 95583426) has the molecular formula C18H25FN2O3 and a molecular weight of 336.41 g/mol. Its IUPAC name is (2S)-2-[[(2-cyclohexyloxyacetyl)amino]methyl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[(2-cyclohexyloxyacetyl)amino]methyl]-3-(4-fluorophenyl)propanamide
PubChem CID95583426
Molecular FormulaC18H25FN2O3
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Name(2S)-2-[[(2-cyclohexyloxyacetyl)amino]methyl]-3-(4-fluorophenyl)propanamide
SMILESNC(=O)[C@H](CNC(=O)COC1CCCCC1)Cc1ccc(F)cc1
InChIInChI=1S/C18H25FN2O3/c19-15-8-6-13(7-9-15)10-14(18(20)23)11-21-17(22)12-24-16-4-2-1-3-5-16/h6-9,14,16H,1-5,10-12H2,(H2,20,23)(H,21,22)/t14-/m0/s1
InChIKeyCDKLBPVHIIKOHI-AWEZNQCLSA-N
XLogP1.94
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 95583323
N-[4-[[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]amino]-4-oxobutyl]cyclopropanecarboxamide
CID 60587594
2-[(4-fluorophenyl)methyl]-3-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 56819891
2-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111868264
2-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 109443314
3-(4-fluorophenyl)-2-[[[2-(2-fluorophenyl)acetyl]amino]methyl]propanamide
CID 56819888
trans-(1R,2R)-N-[(2R)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-2-ethoxycyclopropane-1-carboxamide
CID 95590887
(2R)-2-[(4-fluorophenyl)methyl]-3-(3-thiophen-2-ylpropanoylamino)propanamide
CID 95590923
2-[(4-fluorophenyl)methyl]-3-[3-(furan-2-yl)propanoylamino]propanamide
CID 56819916
N-[(2S)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-1H-indazole-3-carboxamide
CID 95583455
2-cyclohexyloxy-N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]acetamide
CID 97237223
N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 47076397

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2-cyclohexyloxyacetyl)amino]methyl]-3-(4-fluorophenyl)propanamide?
The IUPAC name of (2S)-2-[[(2-cyclohexyloxyacetyl)amino]methyl]-3-(4-fluorophenyl)propanamide (CID 95583426) is (2S)-2-[[(2-cyclohexyloxyacetyl)amino]methyl]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[[(2-cyclohexyloxyacetyl)amino]methyl]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for (2S)-2-[[(2-cyclohexyloxyacetyl)amino]methyl]-3-(4-fluorophenyl)propanamide is NC(=O)[C@H](CNC(=O)COC1CCCCC1)Cc1ccc(F)cc1.
What is the InChIKey of (2S)-2-[[(2-cyclohexyloxyacetyl)amino]methyl]-3-(4-fluorophenyl)propanamide?
The InChIKey is CDKLBPVHIIKOHI-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25FN2O3/c19-15-8-6-13(7-9-15)10-14(18(20)23)11-21-17(22)12-24-16-4-2-1-3-5-16/h6-9,14,16H,1-5,10-12H2,(H2,20,23)(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-2-[[(2-cyclohexyloxyacetyl)amino]methyl]-3-(4-fluorophenyl)propanamide?
(2S)-2-[[(2-cyclohexyloxyacetyl)amino]methyl]-3-(4-fluorophenyl)propanamide has a molecular weight of 336.41 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2-cyclohexyloxyacetyl)amino]methyl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 95583426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).