(2,5-difluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone

C18H24F2N2O3 — CID 72894100

IUPAC(2,5-difluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(F)ccc1F)N1C[C@@H](CN2CCC(O)CC2)[C@@H](CO)C1
InChIInChI=1S/C18H24F2N2O3/c19-14-1-2-17(20)16(7-14)18(25)22-9-12(13(10-22)11-23)8-21-5-3-15(24)4-6-21/h1-2,7,12-13,15,23-24H,3-6,8-11H2/t12-,13-/m1/s1
InChIKeyUKHYFDJWRKTAKO-CHWSQXEVSA-N
MW354.40 g/mol
LogP1.10
Rot. Bonds4

About (2,5-difluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone

(2,5-difluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 72894100) has the molecular formula C18H24F2N2O3 and a molecular weight of 354.40 g/mol. Its IUPAC name is (2,5-difluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-difluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
PubChem CID72894100
Molecular FormulaC18H24F2N2O3
Molecular Weight354.40 g/mol
Exact Mass354.18
IUPAC Name(2,5-difluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1cc(F)ccc1F)N1C[C@@H](CN2CCC(O)CC2)[C@@H](CO)C1
InChIInChI=1S/C18H24F2N2O3/c19-14-1-2-17(20)16(7-14)18(25)22-9-12(13(10-22)11-23)8-21-5-3-15(24)4-6-21/h1-2,7,12-13,15,23-24H,3-6,8-11H2/t12-,13-/m1/s1
InChIKeyUKHYFDJWRKTAKO-CHWSQXEVSA-N
XLogP1.10
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone
CID 72914351
[(3S,4S)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 133132672
[(3S,4S)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 133128163
(3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70776681
[3-(bromomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone
CID 80667046
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-difluorophenyl)methanone
CID 81483822
(3-chloro-4-methylpiperidin-1-yl)-(2,5-difluorophenyl)methanone
CID 102961379
1-[(2,5-difluorophenyl)methyl]piperidin-4-ol
CID 24904993
[3-(aminomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone;hydrochloride
CID 119484302
(3-bromo-4-methylpiperidin-1-yl)-(2,5-difluorophenyl)methanone
CID 102962015
(3-chloro-5-fluorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 133113901
(4-chloro-3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70718698

Frequently Asked Questions

What is the IUPAC name of (2,5-difluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (2,5-difluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone (CID 72894100) is (2,5-difluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,5-difluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,5-difluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone is O=C(c1cc(F)ccc1F)N1C[C@@H](CN2CCC(O)CC2)[C@@H](CO)C1.
What is the InChIKey of (2,5-difluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is UKHYFDJWRKTAKO-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H24F2N2O3/c19-14-1-2-17(20)16(7-14)18(25)22-9-12(13(10-22)11-23)8-21-5-3-15(24)4-6-21/h1-2,7,12-13,15,23-24H,3-6,8-11H2/t12-,13-/m1/s1.
What are the key properties of (2,5-difluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone?
(2,5-difluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 354.40 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-difluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 72894100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).