[(3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(piperidine-1-carbonyl)-1-(4,4,4-trifluorobutyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone

C29H34F4N2O3 — CID 69185705

IUPAC[(3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(piperidine-1-carbonyl)-1-(4,4,4-trifluorobutyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
SMILESCc1c(F)cccc1[C@H]1[C@@H](C(=O)c2cccc(O)c2)CN(CCCC(F)(F)F)C[C@@H]1C(=O)N1CCCCC1
InChIInChI=1S/C29H34F4N2O3/c1-19-22(10-6-11-25(19)30)26-23(27(37)20-8-5-9-21(36)16-20)17-34(13-7-12-29(31,32)33)18-24(26)28(38)35-14-3-2-4-15-35/h5-6,8-11,16,23-24,26,36H,2-4,7,12-15,17-18H2,1H3/t23-,24-,26-/m0/s1
InChIKeyLYSJJFQTLMOXCR-GNKBHMEESA-N
MW534.59 g/mol
LogP5.71
Rot. Bonds7

About [(3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(piperidine-1-carbonyl)-1-(4,4,4-trifluorobutyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone

[(3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(piperidine-1-carbonyl)-1-(4,4,4-trifluorobutyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone (PubChem CID 69185705) has the molecular formula C29H34F4N2O3 and a molecular weight of 534.59 g/mol. Its IUPAC name is [(3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(piperidine-1-carbonyl)-1-(4,4,4-trifluorobutyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[(3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(piperidine-1-carbonyl)-1-(4,4,4-trifluorobutyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
PubChem CID69185705
Molecular FormulaC29H34F4N2O3
Molecular Weight534.59 g/mol
Exact Mass534.25
IUPAC Name[(3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(piperidine-1-carbonyl)-1-(4,4,4-trifluorobutyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
SMILESCc1c(F)cccc1[C@H]1[C@@H](C(=O)c2cccc(O)c2)CN(CCCC(F)(F)F)C[C@@H]1C(=O)N1CCCCC1
InChIInChI=1S/C29H34F4N2O3/c1-19-22(10-6-11-25(19)30)26-23(27(37)20-8-5-9-21(36)16-20)17-34(13-7-12-29(31,32)33)18-24(26)28(38)35-14-3-2-4-15-35/h5-6,8-11,16,23-24,26,36H,2-4,7,12-15,17-18H2,1H3/t23-,24-,26-/m0/s1
InChIKeyLYSJJFQTLMOXCR-GNKBHMEESA-N
XLogP5.71
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.59
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Hydroxy-2,3-bis[3-(4-methylpiperazin-1-yl)-3-oxopropyl]naphthalene-1,4-dione
CID 10504974
1-[3-[(Dimethylamino)methyl]-4-hydroxy-4-(3-hydroxyphenyl)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]propan-1-one
CID 171355695
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
[(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)-1-[4-(dimethylamino)butyl]-4-fluoro-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)cyclohexa-2,5-dien-1-yl]-[(3S)-piperidin-3-yl]methanone
CID 25100684
[(4R)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-4-methylcyclohexa-2,5-dien-1-yl]-[(3S)-piperidin-3-yl]methanone
CID 25100837
[(3R,4R,5S)-5-[(2R)-2-cyclopentylpyrrolidine-1-carbonyl]-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 25101451
[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-[(2R)-2-methylpyrrolidine-1-carbonyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 25101596
(2R)-1-(azetidin-1-yl)-2-(dimethylamino)-5-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]pentan-1-one
CID 25101597
(2R)-2-(dimethylamino)-5-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-N-methylpentanamide
CID 25101598

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(piperidine-1-carbonyl)-1-(4,4,4-trifluorobutyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?
The IUPAC name of [(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) is [(3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(piperidine-1-carbonyl)-1-(4,4,4-trifluorobutyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone.
What is the SMILES notation for [(3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(piperidine-1-carbonyl)-1-(4,4,4-trifluorobutyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?
The canonical SMILES for [(3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(piperidine-1-carbonyl)-1-(4,4,4-trifluorobutyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone is Cc1c(F)cccc1[C@H]1[C@@H](C(=O)c2cccc(O)c2)CN(CCCC(F)(F)F)C[C@@H]1C(=O)N1CCCCC1.
What is the InChIKey of [(3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(piperidine-1-carbonyl)-1-(4,4,4-trifluorobutyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?
The InChIKey is LYSJJFQTLMOXCR-GNKBHMEESA-N. The full InChI is InChI=1S/C29H34F4N2O3/c1-19-22(10-6-11-25(19)30)26-23(27(37)20-8-5-9-21(36)16-20)17-34(13-7-12-29(31,32)33)18-24(26)28(38)35-14-3-2-4-15-35/h5-6,8-11,16,23-24,26,36H,2-4,7,12-15,17-18H2,1H3/t23-,24-,26-/m0/s1.
What are the key properties of [(3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(piperidine-1-carbonyl)-1-(4,4,4-trifluorobutyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone?
[(3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(piperidine-1-carbonyl)-1-(4,4,4-trifluorobutyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone has a molecular weight of 534.59 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(piperidine-1-carbonyl)-1-(4,4,4-trifluorobutyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone is sourced from PubChem (CID 69185705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).