2-amino-1-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethanone

C28H27FN2O5 — CID 68879655

IUPAC2-amino-1-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethanone
SMILESCc1c(F)cccc1C1[C@@H](C(=O)c2cccc(O)c2)CN(C(=O)CN)C[C@@H]1C(=O)c1cccc(O)c1
InChIInChI=1S/C28H27FN2O5/c1-16-21(9-4-10-24(16)29)26-22(27(35)17-5-2-7-19(32)11-17)14-31(25(34)13-30)15-23(26)28(36)18-6-3-8-20(33)12-18/h2-12,22-23,26,32-33H,13-15,30H2,1H3/t22-,23-/m0/s1
InChIKeyKRJQOYNWCLOEIQ-GOTSBHOMSA-N
MW490.53 g/mol
LogP3.43
Rot. Bonds6

About 2-amino-1-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethanone

2-amino-1-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethanone (PubChem CID 68879655) has the molecular formula C28H27FN2O5 and a molecular weight of 490.53 g/mol. Its IUPAC name is 2-amino-1-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethanone
PubChem CID68879655
Molecular FormulaC28H27FN2O5
Molecular Weight490.53 g/mol
Exact Mass490.19
IUPAC Name2-amino-1-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethanone
SMILESCc1c(F)cccc1C1[C@@H](C(=O)c2cccc(O)c2)CN(C(=O)CN)C[C@@H]1C(=O)c1cccc(O)c1
InChIInChI=1S/C28H27FN2O5/c1-16-21(9-4-10-24(16)29)26-22(27(35)17-5-2-7-19(32)11-17)14-31(25(34)13-30)15-23(26)28(36)18-6-3-8-20(33)12-18/h2-12,22-23,26,32-33H,13-15,30H2,1H3/t22-,23-/m0/s1
InChIKeyKRJQOYNWCLOEIQ-GOTSBHOMSA-N
XLogP3.43
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-N-[3-[4-[3-[3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)propanoylamino]propyl]piperazin-1-yl]propyl]propanamide
CID 10604607
3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 10620955
5-Hydroxy-2-methyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione
CID 10545244
2-[4-(3-Fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-4-methylpentanamide
CID 16725735
[(3R,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[(2R)-2-hydroxypropyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 16725783
N,N-diethyl-2-[(R)-[(2S,5R)-4-[(2-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide
CID 21025773
N,N-diethyl-2-[(R)-[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide
CID 21025775
N,N-diethyl-2-[(R)-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide
CID 21025776
(2S)-N-[2-(dimethylamino)ethyl]-2-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-3-(methanesulfonamido)propanamide
CID 25100060
[(3R,4R,5S)-5-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 25100061
[(3R,4R,5S)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2S)-2-phenylpyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 25100062
[(4R)-4-chloro-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)cyclohexa-2,5-dien-1-yl]-[(3S)-piperidin-3-yl]methanone
CID 25100683

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-amino-1-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethanone (CID 68879655) is 2-amino-1-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethanone is Cc1c(F)cccc1C1[C@@H](C(=O)c2cccc(O)c2)CN(C(=O)CN)C[C@@H]1C(=O)c1cccc(O)c1.
What is the InChIKey of 2-amino-1-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethanone?
The InChIKey is KRJQOYNWCLOEIQ-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H27FN2O5/c1-16-21(9-4-10-24(16)29)26-22(27(35)17-5-2-7-19(32)11-17)14-31(25(34)13-30)15-23(26)28(36)18-6-3-8-20(33)12-18/h2-12,22-23,26,32-33H,13-15,30H2,1H3/t22-,23-/m0/s1.
What are the key properties of 2-amino-1-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethanone?
2-amino-1-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethanone has a molecular weight of 490.53 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 68879655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).