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

C27H27F3N2O3 — CID 173119702

IUPAC[(3R,4R,5S)-1-(2-aminoethyl)-5-(5-fluoro-2-hydroxyphenyl)-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(2-fluoro-5-hydroxyphenyl)methanone
SMILESCc1c(F)cccc1[C@H]1[C@@H](C(=O)c2cc(O)ccc2F)CN(CCN)C[C@@H]1c1cc(F)ccc1O
InChIInChI=1S/C27H27F3N2O3/c1-15-18(3-2-4-23(15)29)26-21(19-11-16(28)5-8-25(19)34)13-32(10-9-31)14-22(26)27(35)20-12-17(33)6-7-24(20)30/h2-8,11-12,21-22,26,33-34H,9-10,13-14,31H2,1H3/t21-,22+,26-/m1/s1
InChIKeyGBNZTWNBADPOHN-TVZXLZGTSA-N
MW484.52 g/mol
LogP4.46
Rot. Bonds6

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

[(3R,4R,5S)-1-(2-aminoethyl)-5-(5-fluoro-2-hydroxyphenyl)-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(2-fluoro-5-hydroxyphenyl)methanone (PubChem CID 173119702) has the molecular formula C27H27F3N2O3 and a molecular weight of 484.52 g/mol. Its IUPAC name is [(3R,4R,5S)-1-(2-aminoethyl)-5-(5-fluoro-2-hydroxyphenyl)-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(2-fluoro-5-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[(3R,4R,5S)-1-(2-aminoethyl)-5-(5-fluoro-2-hydroxyphenyl)-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(2-fluoro-5-hydroxyphenyl)methanone
PubChem CID173119702
Molecular FormulaC27H27F3N2O3
Molecular Weight484.52 g/mol
Exact Mass484.20
IUPAC Name[(3R,4R,5S)-1-(2-aminoethyl)-5-(5-fluoro-2-hydroxyphenyl)-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(2-fluoro-5-hydroxyphenyl)methanone
SMILESCc1c(F)cccc1[C@H]1[C@@H](C(=O)c2cc(O)ccc2F)CN(CCN)C[C@@H]1c1cc(F)ccc1O
InChIInChI=1S/C27H27F3N2O3/c1-15-18(3-2-4-23(15)29)26-21(19-11-16(28)5-8-25(19)34)13-32(10-9-31)14-22(26)27(35)20-12-17(33)6-7-24(20)30/h2-8,11-12,21-22,26,33-34H,9-10,13-14,31H2,1H3/t21-,22+,26-/m1/s1
InChIKeyGBNZTWNBADPOHN-TVZXLZGTSA-N
XLogP4.46
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-[(3S,4R,5R)-1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone
CID 69174542
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
N-[2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylmethanesulfonamide
CID 68882961
[1-[4-(dimethylamino)butyl]-5-(2-fluoro-3-hydroxybenzoyl)-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-[(3S,4R,5R)-1-[4-(dimethylamino)butyl]-5-(2-fluoro-3-hydroxybenzoyl)-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]methanone
CID 69174324
ethyl (3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(2-methoxyethyl)piperidine-3-carboxylate
CID 90809282
[(3R,5R)-1-benzyl-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 68882352
bis[1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone
CID 69173460
[(3R,5S)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]-(1-methylazetidin-3-yl)methanone
CID 69173282
[(3R,5R)-1-[(2S)-2-(dimethylamino)propyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 68881958
[(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
bis[1-[(3S)-3-(dimethylamino)-4,4-dimethylpentyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone
CID 87723086

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S)-1-(2-aminoethyl)-5-(5-fluoro-2-hydroxyphenyl)-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(2-fluoro-5-hydroxyphenyl)methanone?
The IUPAC name of [(3R,4R,5S)-1-(2-aminoethyl)-5-(5-fluoro-2-hydroxyphenyl)-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(2-fluoro-5-hydroxyphenyl)methanone (CID 173119702) is [(3R,4R,5S)-1-(2-aminoethyl)-5-(5-fluoro-2-hydroxyphenyl)-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(2-fluoro-5-hydroxyphenyl)methanone.
What is the SMILES notation for [(3R,4R,5S)-1-(2-aminoethyl)-5-(5-fluoro-2-hydroxyphenyl)-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(2-fluoro-5-hydroxyphenyl)methanone?
The canonical SMILES for [(3R,4R,5S)-1-(2-aminoethyl)-5-(5-fluoro-2-hydroxyphenyl)-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(2-fluoro-5-hydroxyphenyl)methanone is Cc1c(F)cccc1[C@H]1[C@@H](C(=O)c2cc(O)ccc2F)CN(CCN)C[C@@H]1c1cc(F)ccc1O.
What is the InChIKey of [(3R,4R,5S)-1-(2-aminoethyl)-5-(5-fluoro-2-hydroxyphenyl)-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(2-fluoro-5-hydroxyphenyl)methanone?
The InChIKey is GBNZTWNBADPOHN-TVZXLZGTSA-N. The full InChI is InChI=1S/C27H27F3N2O3/c1-15-18(3-2-4-23(15)29)26-21(19-11-16(28)5-8-25(19)34)13-32(10-9-31)14-22(26)27(35)20-12-17(33)6-7-24(20)30/h2-8,11-12,21-22,26,33-34H,9-10,13-14,31H2,1H3/t21-,22+,26-/m1/s1.
What are the key properties of [(3R,4R,5S)-1-(2-aminoethyl)-5-(5-fluoro-2-hydroxyphenyl)-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(2-fluoro-5-hydroxyphenyl)methanone?
[(3R,4R,5S)-1-(2-aminoethyl)-5-(5-fluoro-2-hydroxyphenyl)-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(2-fluoro-5-hydroxyphenyl)methanone has a molecular weight of 484.52 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S)-1-(2-aminoethyl)-5-(5-fluoro-2-hydroxyphenyl)-4-(3-fluoro-2-methylphenyl)piperidin-3-yl]-(2-fluoro-5-hydroxyphenyl)methanone is sourced from PubChem (CID 173119702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).