(3aS,7aS)-N-[2-(4,4-difluorocyclohexyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide

C16H26F2N2O2 — CID 138011467

IUPAC(3aS,7aS)-N-[2-(4,4-difluorocyclohexyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
SMILESO=C(NCCC1CCC(F)(F)CC1)[C@]12CNC[C@H]1CCOC2
InChIInChI=1S/C16H26F2N2O2/c17-16(18)5-1-12(2-6-16)3-7-20-14(21)15-10-19-9-13(15)4-8-22-11-15/h12-13,19H,1-11H2,(H,20,21)/t13-,15+/m1/s1
InChIKeyUYSZZKJWTOVXMF-HIFRSBDPSA-N
MW316.39 g/mol
LogP1.94
Rot. Bonds4

About (3aS,7aS)-N-[2-(4,4-difluorocyclohexyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide

(3aS,7aS)-N-[2-(4,4-difluorocyclohexyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide (PubChem CID 138011467) has the molecular formula C16H26F2N2O2 and a molecular weight of 316.39 g/mol. Its IUPAC name is (3aS,7aS)-N-[2-(4,4-difluorocyclohexyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aS,7aS)-N-[2-(4,4-difluorocyclohexyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
PubChem CID138011467
Molecular FormulaC16H26F2N2O2
Molecular Weight316.39 g/mol
Exact Mass316.20
IUPAC Name(3aS,7aS)-N-[2-(4,4-difluorocyclohexyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
SMILESO=C(NCCC1CCC(F)(F)CC1)[C@]12CNC[C@H]1CCOC2
InChIInChI=1S/C16H26F2N2O2/c17-16(18)5-1-12(2-6-16)3-7-20-14(21)15-10-19-9-13(15)4-8-22-11-15/h12-13,19H,1-11H2,(H,20,21)/t13-,15+/m1/s1
InChIKeyUYSZZKJWTOVXMF-HIFRSBDPSA-N
XLogP1.94
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,7aS)-N-[2-(4,4-difluorocyclohexyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide with MolForge

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Related Compounds

(3aS,7aS)-N-[(4-fluorocyclohexyl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 138010624
[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(3,3-difluoropiperidin-1-yl)methanone
CID 138010661
[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methanone
CID 138010665
(3aS,7aS)-N-(2,2-difluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 138010773
(3aS,7aS)-N-(2,2-difluorospiro[2.3]hexan-5-yl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 138010788
[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(4,4-difluoroazepan-1-yl)methanone
CID 138010920
(3aS,7aS)-N-[2-ethyl-2-(trifluoromethyl)butyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 138010995
(3aS,7aS)-N-(3,3-difluoro-2,2-dimethylbutyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 138011001
(3aS,7aS)-N-[(3,3-difluoro-1-methylcyclobutyl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 138011084
[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-[4-(hydroxymethyl)-4-(trifluoromethyl)piperidin-1-yl]methanone
CID 138011229
(3aS,7aS)-N-(3,3,3-trifluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 138014926
(3aS,7aS)-N-(3-amino-2,2-difluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 154807693

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-N-[2-(4,4-difluorocyclohexyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide?
The IUPAC name of (3aS,7aS)-N-[2-(4,4-difluorocyclohexyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide (CID 138011467) is (3aS,7aS)-N-[2-(4,4-difluorocyclohexyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aS,7aS)-N-[2-(4,4-difluorocyclohexyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aS,7aS)-N-[2-(4,4-difluorocyclohexyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide is O=C(NCCC1CCC(F)(F)CC1)[C@]12CNC[C@H]1CCOC2.
What is the InChIKey of (3aS,7aS)-N-[2-(4,4-difluorocyclohexyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide?
The InChIKey is UYSZZKJWTOVXMF-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H26F2N2O2/c17-16(18)5-1-12(2-6-16)3-7-20-14(21)15-10-19-9-13(15)4-8-22-11-15/h12-13,19H,1-11H2,(H,20,21)/t13-,15+/m1/s1.
What are the key properties of (3aS,7aS)-N-[2-(4,4-difluorocyclohexyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide?
(3aS,7aS)-N-[2-(4,4-difluorocyclohexyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide has a molecular weight of 316.39 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-N-[2-(4,4-difluorocyclohexyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide is sourced from PubChem (CID 138011467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).