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

C27H31FN2O4 — CID 68882971

IUPAC1-[(3R,4R,5R)-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-5-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
SMILESCC(=O)N1C[C@H](C(=O)c2cccc(O)c2)[C@@H](c2cccc(F)c2C)[C@@H](C(=O)N2CCCCC2)C1
InChIInChI=1S/C27H31FN2O4/c1-17-21(10-7-11-24(17)28)25-22(26(33)19-8-6-9-20(32)14-19)15-30(18(2)31)16-23(25)27(34)29-12-4-3-5-13-29/h6-11,14,22-23,25,32H,3-5,12-13,15-16H2,1-2H3/t22-,23-,25+/m0/s1
InChIKeyMUWRAUDVRBEYNB-SONWIMMPSA-N
MW466.55 g/mol
LogP3.91
Rot. Bonds4

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

1-[(3R,4R,5R)-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-5-(piperidine-1-carbonyl)piperidin-1-yl]ethanone (PubChem CID 68882971) has the molecular formula C27H31FN2O4 and a molecular weight of 466.55 g/mol. Its IUPAC name is 1-[(3R,4R,5R)-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-5-(piperidine-1-carbonyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4R,5R)-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-5-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
PubChem CID68882971
Molecular FormulaC27H31FN2O4
Molecular Weight466.55 g/mol
Exact Mass466.23
IUPAC Name1-[(3R,4R,5R)-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-5-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
SMILESCC(=O)N1C[C@H](C(=O)c2cccc(O)c2)[C@@H](c2cccc(F)c2C)[C@@H](C(=O)N2CCCCC2)C1
InChIInChI=1S/C27H31FN2O4/c1-17-21(10-7-11-24(17)28)25-22(26(33)19-8-6-9-20(32)14-19)15-30(18(2)31)16-23(25)27(34)29-12-4-3-5-13-29/h6-11,14,22-23,25,32H,3-5,12-13,15-16H2,1-2H3/t22-,23-,25+/m0/s1
InChIKeyMUWRAUDVRBEYNB-SONWIMMPSA-N
XLogP3.91
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(piperidine-1-carbonyl)-1-(4,4,4-trifluorobutyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 69185705
4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-2-methyl-5-(piperidine-1-carbonyl)piperidine-1-carboxylic acid
CID 68881069
[(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-(1-methylazetidin-3-yl)methanone
CID 69173282
[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 69174575
4-(azetidin-1-yl)-1-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]butan-1-one
CID 91046657
[(3R,5R)-1-(2-aminocyclohexyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 68883367
[(3R,4R,5S,6S)-1-[4-(azetidin-1-yl)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 25100213
N-[2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylacetamide
CID 68882687
[(3R,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[(2R)-2-hydroxypropyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 16725783
[(3R,5R)-1-benzyl-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 68882352
2-(dimethylamino)acetaldehyde;2-(dimethylamino)-1-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethanone
CID 87727181
[(3R,4R,5S,6S)-1-[4-(tert-butylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(pyrrolidine-1-carbonyl)-6-(trifluoromethyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 25099907

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R,5R)-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-5-(piperidine-1-carbonyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3R,4R,5R)-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-5-(piperidine-1-carbonyl)piperidin-1-yl]ethanone (CID 68882971) is 1-[(3R,4R,5R)-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-5-(piperidine-1-carbonyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,4R,5R)-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-5-(piperidine-1-carbonyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R,4R,5R)-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-5-(piperidine-1-carbonyl)piperidin-1-yl]ethanone is CC(=O)N1C[C@H](C(=O)c2cccc(O)c2)[C@@H](c2cccc(F)c2C)[C@@H](C(=O)N2CCCCC2)C1.
What is the InChIKey of 1-[(3R,4R,5R)-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-5-(piperidine-1-carbonyl)piperidin-1-yl]ethanone?
The InChIKey is MUWRAUDVRBEYNB-SONWIMMPSA-N. The full InChI is InChI=1S/C27H31FN2O4/c1-17-21(10-7-11-24(17)28)25-22(26(33)19-8-6-9-20(32)14-19)15-30(18(2)31)16-23(25)27(34)29-12-4-3-5-13-29/h6-11,14,22-23,25,32H,3-5,12-13,15-16H2,1-2H3/t22-,23-,25+/m0/s1.
What are the key properties of 1-[(3R,4R,5R)-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-5-(piperidine-1-carbonyl)piperidin-1-yl]ethanone?
1-[(3R,4R,5R)-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-5-(piperidine-1-carbonyl)piperidin-1-yl]ethanone has a molecular weight of 466.55 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R,5R)-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-5-(piperidine-1-carbonyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 68882971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).