[3-(difluoromethoxy)phenyl]-[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C19H26F2N2O3 — CID 133130673

IUPAC[3-(difluoromethoxy)phenyl]-[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cccc(OC(F)F)c1)N1C[C@@H](CO)[C@@H](CN2CCCCC2)C1
InChIInChI=1S/C19H26F2N2O3/c20-19(21)26-17-6-4-5-14(9-17)18(25)23-11-15(16(12-23)13-24)10-22-7-2-1-3-8-22/h4-6,9,15-16,19,24H,1-3,7-8,10-13H2/t15-,16-/m0/s1
InChIKeyZRMGRYOMIKECMA-HOTGVXAUSA-N
MW368.42 g/mol
LogP2.45
Rot. Bonds6

About [3-(difluoromethoxy)phenyl]-[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone

[3-(difluoromethoxy)phenyl]-[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 133130673) has the molecular formula C19H26F2N2O3 and a molecular weight of 368.42 g/mol. Its IUPAC name is [3-(difluoromethoxy)phenyl]-[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(difluoromethoxy)phenyl]-[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID133130673
Molecular FormulaC19H26F2N2O3
Molecular Weight368.42 g/mol
Exact Mass368.19
IUPAC Name[3-(difluoromethoxy)phenyl]-[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cccc(OC(F)F)c1)N1C[C@@H](CO)[C@@H](CN2CCCCC2)C1
InChIInChI=1S/C19H26F2N2O3/c20-19(21)26-17-6-4-5-14(9-17)18(25)23-11-15(16(12-23)13-24)10-22-7-2-1-3-8-22/h4-6,9,15-16,19,24H,1-3,7-8,10-13H2/t15-,16-/m0/s1
InChIKeyZRMGRYOMIKECMA-HOTGVXAUSA-N
XLogP2.45
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(difluoromethoxy)phenyl]-[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 133116414
(3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70776681
[3-(difluoromethoxy)phenyl]-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70728998
(3-ethoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70777017
(3,4-dimethylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70733888
(4-chloro-3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70718698
[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 70765948
2,3-dihydro-1H-inden-5-yl-[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 133112271
[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 133122748
(2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70768951
[3-(difluoromethoxy)phenyl]-(3-methylpiperidin-1-yl)methanone
CID 78783741
[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-quinolin-3-ylmethanone
CID 70737092

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethoxy)phenyl]-[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-(difluoromethoxy)phenyl]-[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 133130673) is [3-(difluoromethoxy)phenyl]-[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-(difluoromethoxy)phenyl]-[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-(difluoromethoxy)phenyl]-[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1cccc(OC(F)F)c1)N1C[C@@H](CO)[C@@H](CN2CCCCC2)C1.
What is the InChIKey of [3-(difluoromethoxy)phenyl]-[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is ZRMGRYOMIKECMA-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H26F2N2O3/c20-19(21)26-17-6-4-5-14(9-17)18(25)23-11-15(16(12-23)13-24)10-22-7-2-1-3-8-22/h4-6,9,15-16,19,24H,1-3,7-8,10-13H2/t15-,16-/m0/s1.
What are the key properties of [3-(difluoromethoxy)phenyl]-[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[3-(difluoromethoxy)phenyl]-[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 368.42 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethoxy)phenyl]-[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 133130673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).