(2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C19H26F2N2O3 — CID 70768951

IUPAC(2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCOc1cc(F)c(C(=O)N2C[C@@H](CN3CCCCC3)[C@@H](CO)C2)c(F)c1
InChIInChI=1S/C19H26F2N2O3/c1-26-15-7-16(20)18(17(21)8-15)19(25)23-10-13(14(11-23)12-24)9-22-5-3-2-4-6-22/h7-8,13-14,24H,2-6,9-12H2,1H3/t13-,14-/m1/s1
InChIKeyNZLKRUBXVBITJB-ZIAGYGMSSA-N
MW368.42 g/mol
LogP2.14
Rot. Bonds5

About (2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone

(2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 70768951) has the molecular formula C19H26F2N2O3 and a molecular weight of 368.42 g/mol. Its IUPAC name is (2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID70768951
Molecular FormulaC19H26F2N2O3
Molecular Weight368.42 g/mol
Exact Mass368.19
IUPAC Name(2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCOc1cc(F)c(C(=O)N2C[C@@H](CN3CCCCC3)[C@@H](CO)C2)c(F)c1
InChIInChI=1S/C19H26F2N2O3/c1-26-15-7-16(20)18(17(21)8-15)19(25)23-10-13(14(11-23)12-24)9-22-5-3-2-4-6-22/h7-8,13-14,24H,2-6,9-12H2,1H3/t13-,14-/m1/s1
InChIKeyNZLKRUBXVBITJB-ZIAGYGMSSA-N
XLogP2.14
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,4-dimethoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70787969
(4-chloro-3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70718698
[3-(difluoromethoxy)phenyl]-[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 133130673
(3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70776681
(3,4-dimethylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70733888
[4-(difluoromethoxy)phenyl]-[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 133116414
[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 70765948
1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone
CID 72896707
[4-(dimethylamino)phenyl]-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70777212
2,3-dihydro-1H-inden-5-yl-[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 133112271
[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(3-methoxy-2-methylphenyl)methanone
CID 70705185
(2,6-difluoro-3-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70720540

Frequently Asked Questions

What is the IUPAC name of (2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 70768951) is (2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone is COc1cc(F)c(C(=O)N2C[C@@H](CN3CCCCC3)[C@@H](CO)C2)c(F)c1.
What is the InChIKey of (2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is NZLKRUBXVBITJB-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H26F2N2O3/c1-26-15-7-16(20)18(17(21)8-15)19(25)23-10-13(14(11-23)12-24)9-22-5-3-2-4-6-22/h7-8,13-14,24H,2-6,9-12H2,1H3/t13-,14-/m1/s1.
What are the key properties of (2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
(2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 368.42 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 70768951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).