2-[(R)-[(2S)-4-[(1R,3S)-3-aminocyclopentanecarbonyl]morpholin-2-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]-N-ethylacetamide

C28H36FN3O4 — CID 25056671

IUPAC2-[(R)-[(2S)-4-[(1R,3S)-3-aminocyclopentanecarbonyl]morpholin-2-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]-N-ethylacetamide
SMILESCCNC(=O)CO[C@H](c1cccc(F)c1-c1cccc(C)c1)[C@@H]1CN(C(=O)[C@@H]2CC[C@H](N)C2)CCO1
InChIInChI=1S/C28H36FN3O4/c1-3-31-25(33)17-36-27(22-8-5-9-23(29)26(22)19-7-4-6-18(2)14-19)24-16-32(12-13-35-24)28(34)20-10-11-21(30)15-20/h4-9,14,20-21,24,27H,3,10-13,15-17,30H2,1-2H3,(H,31,33)/t20-,21+,24+,27-/m1/s1
InChIKeyIUDNPDOCQQTTBN-PZVKHKFBSA-N
MW497.61 g/mol
LogP3.35
Rot. Bonds8

About 2-[(R)-[(2S)-4-[(1R,3S)-3-aminocyclopentanecarbonyl]morpholin-2-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]-N-ethylacetamide

2-[(R)-[(2S)-4-[(1R,3S)-3-aminocyclopentanecarbonyl]morpholin-2-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]-N-ethylacetamide (PubChem CID 25056671) has the molecular formula C28H36FN3O4 and a molecular weight of 497.61 g/mol. Its IUPAC name is 2-[(R)-[(2S)-4-[(1R,3S)-3-aminocyclopentanecarbonyl]morpholin-2-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(R)-[(2S)-4-[(1R,3S)-3-aminocyclopentanecarbonyl]morpholin-2-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]-N-ethylacetamide
PubChem CID25056671
Molecular FormulaC28H36FN3O4
Molecular Weight497.61 g/mol
Exact Mass497.27
IUPAC Name2-[(R)-[(2S)-4-[(1R,3S)-3-aminocyclopentanecarbonyl]morpholin-2-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]-N-ethylacetamide
SMILESCCNC(=O)CO[C@H](c1cccc(F)c1-c1cccc(C)c1)[C@@H]1CN(C(=O)[C@@H]2CC[C@H](N)C2)CCO1
InChIInChI=1S/C28H36FN3O4/c1-3-31-25(33)17-36-27(22-8-5-9-23(29)26(22)19-7-4-6-18(2)14-19)24-16-32(12-13-35-24)28(34)20-10-11-21(30)15-20/h4-9,14,20-21,24,27H,3,10-13,15-17,30H2,1-2H3,(H,31,33)/t20-,21+,24+,27-/m1/s1
InChIKeyIUDNPDOCQQTTBN-PZVKHKFBSA-N
XLogP3.35
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,3S)-3-aminocyclopentyl]-[(2R)-2-[(2R)-2-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
CID 68992166
2-[(S)-[3-fluoro-2-(3-methylphenyl)phenyl]-(2-methylsulfonyloxyethoxy)methyl]morpholine-4-carboxylic acid
CID 87861355
N-[2-[[1-(3-amino-4-hydroxycyclopentanecarbonyl)piperidin-3-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]ethyl]acetamide
CID 24805004
(3-aminocyclopentyl)-[2-[5-(3-chloro-2-quinolin-3-ylphenyl)-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
CID 69173137
tert-butyl 3-[2-acetamidoethoxy-[3-fluoro-2-(3-methylphenyl)phenyl]methyl]piperidine-1-carboxylate
CID 68692168
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone;(E)-but-2-enedioic acid
CID 56659277
trans-(1S,3S)-3-amino-N-[(2S)-2-(2-chloro-6-fluorophenyl)-2-[(2R)-2-methylmorpholin-4-yl]ethyl]cyclopentane-1-carboxamide
CID 125119917
2-[(S)-(3-chloro-2-fluorophenyl)-[(2R)-4-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]morpholin-2-yl]methoxy]ethylcarbamic acid
CID 68716621
(3-aminocyclopentyl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119832897
(3-amino-4-hydroxycyclopentyl)-[2-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
CID 68992909
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[3-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
CID 68990384
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-[2-(3-cyclopropylphenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
CID 68991840

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-[(2S)-4-[(1R,3S)-3-aminocyclopentanecarbonyl]morpholin-2-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]-N-ethylacetamide?
The IUPAC name of 2-[(R)-[(2S)-4-[(1R,3S)-3-aminocyclopentanecarbonyl]morpholin-2-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]-N-ethylacetamide (CID 25056671) is 2-[(R)-[(2S)-4-[(1R,3S)-3-aminocyclopentanecarbonyl]morpholin-2-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]-N-ethylacetamide.
What is the SMILES notation for 2-[(R)-[(2S)-4-[(1R,3S)-3-aminocyclopentanecarbonyl]morpholin-2-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]-N-ethylacetamide?
The canonical SMILES for 2-[(R)-[(2S)-4-[(1R,3S)-3-aminocyclopentanecarbonyl]morpholin-2-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]-N-ethylacetamide is CCNC(=O)CO[C@H](c1cccc(F)c1-c1cccc(C)c1)[C@@H]1CN(C(=O)[C@@H]2CC[C@H](N)C2)CCO1.
What is the InChIKey of 2-[(R)-[(2S)-4-[(1R,3S)-3-aminocyclopentanecarbonyl]morpholin-2-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]-N-ethylacetamide?
The InChIKey is IUDNPDOCQQTTBN-PZVKHKFBSA-N. The full InChI is InChI=1S/C28H36FN3O4/c1-3-31-25(33)17-36-27(22-8-5-9-23(29)26(22)19-7-4-6-18(2)14-19)24-16-32(12-13-35-24)28(34)20-10-11-21(30)15-20/h4-9,14,20-21,24,27H,3,10-13,15-17,30H2,1-2H3,(H,31,33)/t20-,21+,24+,27-/m1/s1.
What are the key properties of 2-[(R)-[(2S)-4-[(1R,3S)-3-aminocyclopentanecarbonyl]morpholin-2-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]-N-ethylacetamide?
2-[(R)-[(2S)-4-[(1R,3S)-3-aminocyclopentanecarbonyl]morpholin-2-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]-N-ethylacetamide has a molecular weight of 497.61 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-[(2S)-4-[(1R,3S)-3-aminocyclopentanecarbonyl]morpholin-2-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]-N-ethylacetamide is sourced from PubChem (CID 25056671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).