[4-(trifluoromethyl)phenyl]-[(3R)-3-[[(3R,5R)-3,4,5-trihydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone

C18H23F3N2O4 — CID 157039233

IUPAC[4-(trifluoromethyl)phenyl]-[(3R)-3-[[(3R,5R)-3,4,5-trihydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CC[C@H](CN2C[C@@H](O)C(O)[C@H](O)C2)C1
InChIInChI=1S/C18H23F3N2O4/c19-18(20,21)13-3-1-12(2-4-13)17(27)23-6-5-11(8-23)7-22-9-14(24)16(26)15(25)10-22/h1-4,11,14-16,24-26H,5-10H2/t11-,14-,15-/m1/s1
InChIKeyNNEMUUWVLZWDQQ-KCPJHIHWSA-N
MW388.39 g/mol
LogP0.57
Rot. Bonds3

About [4-(trifluoromethyl)phenyl]-[(3R)-3-[[(3R,5R)-3,4,5-trihydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone

[4-(trifluoromethyl)phenyl]-[(3R)-3-[[(3R,5R)-3,4,5-trihydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 157039233) has the molecular formula C18H23F3N2O4 and a molecular weight of 388.39 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]-[(3R)-3-[[(3R,5R)-3,4,5-trihydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]-[(3R)-3-[[(3R,5R)-3,4,5-trihydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID157039233
Molecular FormulaC18H23F3N2O4
Molecular Weight388.39 g/mol
Exact Mass388.16
IUPAC Name[4-(trifluoromethyl)phenyl]-[(3R)-3-[[(3R,5R)-3,4,5-trihydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CC[C@H](CN2C[C@@H](O)C(O)[C@H](O)C2)C1
InChIInChI=1S/C18H23F3N2O4/c19-18(20,21)13-3-1-12(2-4-13)17(27)23-6-5-11(8-23)7-22-9-14(24)16(26)15(25)10-22/h1-4,11,14-16,24-26H,5-10H2/t11-,14-,15-/m1/s1
InChIKeyNNEMUUWVLZWDQQ-KCPJHIHWSA-N
XLogP0.57
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(trifluoromethyl)phenyl]-[(3R)-3-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 157039632
[3-(2-chloroethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 114801098
[(3R)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119409702
(4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 139087671
[(3S)-3-hydroxypiperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 93032469
1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63007152
(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 106671798
[4-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 63248675
[3-(2-aminoethyl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 63765933
N-[[(3S)-1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210694
(4-tert-butylphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 159043850
[(3R)-3-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 155721033

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]-[(3R)-3-[[(3R,5R)-3,4,5-trihydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(trifluoromethyl)phenyl]-[(3R)-3-[[(3R,5R)-3,4,5-trihydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone (CID 157039233) is [4-(trifluoromethyl)phenyl]-[(3R)-3-[[(3R,5R)-3,4,5-trihydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]-[(3R)-3-[[(3R,5R)-3,4,5-trihydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(trifluoromethyl)phenyl]-[(3R)-3-[[(3R,5R)-3,4,5-trihydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1CC[C@H](CN2C[C@@H](O)C(O)[C@H](O)C2)C1.
What is the InChIKey of [4-(trifluoromethyl)phenyl]-[(3R)-3-[[(3R,5R)-3,4,5-trihydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is NNEMUUWVLZWDQQ-KCPJHIHWSA-N. The full InChI is InChI=1S/C18H23F3N2O4/c19-18(20,21)13-3-1-12(2-4-13)17(27)23-6-5-11(8-23)7-22-9-14(24)16(26)15(25)10-22/h1-4,11,14-16,24-26H,5-10H2/t11-,14-,15-/m1/s1.
What are the key properties of [4-(trifluoromethyl)phenyl]-[(3R)-3-[[(3R,5R)-3,4,5-trihydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone?
[4-(trifluoromethyl)phenyl]-[(3R)-3-[[(3R,5R)-3,4,5-trihydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 388.39 g/mol, XLogP of 0.57, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]-[(3R)-3-[[(3R,5R)-3,4,5-trihydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 157039233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).