[(2R,3aS,7aS)-6-[(3,4-difluorophenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone

C21H28F2N2O2 — CID 155878543

IUPAC[(2R,3aS,7aS)-6-[(3,4-difluorophenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)[C@H]2C[C@@H]3CCN(Cc4ccc(F)c(F)c4)C[C@H]3O2)CC1
InChIInChI=1S/C21H28F2N2O2/c1-14-4-8-25(9-5-14)21(26)19-11-16-6-7-24(13-20(16)27-19)12-15-2-3-17(22)18(23)10-15/h2-3,10,14,16,19-20H,4-9,11-13H2,1H3/t16-,19+,20+/m0/s1
InChIKeyGFIINZVVJAPBJP-PWIZWCRZSA-N
MW378.46 g/mol
LogP3.20
Rot. Bonds3

About [(2R,3aS,7aS)-6-[(3,4-difluorophenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone

[(2R,3aS,7aS)-6-[(3,4-difluorophenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 155878543) has the molecular formula C21H28F2N2O2 and a molecular weight of 378.46 g/mol. Its IUPAC name is [(2R,3aS,7aS)-6-[(3,4-difluorophenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(2R,3aS,7aS)-6-[(3,4-difluorophenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID155878543
Molecular FormulaC21H28F2N2O2
Molecular Weight378.46 g/mol
Exact Mass378.21
IUPAC Name[(2R,3aS,7aS)-6-[(3,4-difluorophenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)[C@H]2C[C@@H]3CCN(Cc4ccc(F)c(F)c4)C[C@H]3O2)CC1
InChIInChI=1S/C21H28F2N2O2/c1-14-4-8-25(9-5-14)21(26)19-11-16-6-7-24(13-20(16)27-19)12-15-2-3-17(22)18(23)10-15/h2-3,10,14,16,19-20H,4-9,11-13H2,1H3/t16-,19+,20+/m0/s1
InChIKeyGFIINZVVJAPBJP-PWIZWCRZSA-N
XLogP3.20
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2R,3aS,7aS)-6-[(3,4-difluorophenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone with MolForge

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Related Compounds

[(2S,3aS,7aS)-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 97366740
[(2R,3aS,7aS)-6-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 98811452
(2R,3aS,7aS)-6-[(3,4-difluorophenyl)methyl]-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 155878653
[(2R,3aS,7aR)-6-(1,3-benzodioxol-5-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 97366904
[(2S,3aR,7aS)-6-(1,3-benzodioxol-5-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 124787097
[(2R,3aS,7aS)-6-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 155827063
(2S,3aR,7aR)-6-[(3,4-difluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 155875490
[(2S,3aS,7aS)-6-(furan-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 97366669
[(2S,3aS,7aS)-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-morpholin-4-ylmethanone
CID 97366678
[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]-morpholin-4-ylmethanone
CID 155981397
1-[(3,4-difluorophenyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918627
(2S,3aR,7aS)-N,N-dimethyl-6-[(4-methylphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 124807025

Frequently Asked Questions

What is the IUPAC name of [(2R,3aS,7aS)-6-[(3,4-difluorophenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [(2R,3aS,7aS)-6-[(3,4-difluorophenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone (CID 155878543) is [(2R,3aS,7aS)-6-[(3,4-difluorophenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [(2R,3aS,7aS)-6-[(3,4-difluorophenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [(2R,3aS,7aS)-6-[(3,4-difluorophenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)[C@H]2C[C@@H]3CCN(Cc4ccc(F)c(F)c4)C[C@H]3O2)CC1.
What is the InChIKey of [(2R,3aS,7aS)-6-[(3,4-difluorophenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is GFIINZVVJAPBJP-PWIZWCRZSA-N. The full InChI is InChI=1S/C21H28F2N2O2/c1-14-4-8-25(9-5-14)21(26)19-11-16-6-7-24(13-20(16)27-19)12-15-2-3-17(22)18(23)10-15/h2-3,10,14,16,19-20H,4-9,11-13H2,1H3/t16-,19+,20+/m0/s1.
What are the key properties of [(2R,3aS,7aS)-6-[(3,4-difluorophenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone?
[(2R,3aS,7aS)-6-[(3,4-difluorophenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 378.46 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aS,7aS)-6-[(3,4-difluorophenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 155878543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).