(4aR,7aS)-5-oxo-N-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide

C18H27F3N4O2 — CID 154795571

IUPAC(4aR,7aS)-5-oxo-N-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide
SMILESO=C1NC[C@@H]2[C@H]1CCCN2C(=O)NC1CC(N2CCC(C(F)(F)F)CC2)C1
InChIInChI=1S/C18H27F3N4O2/c19-18(20,21)11-3-6-24(7-4-11)13-8-12(9-13)23-17(27)25-5-1-2-14-15(25)10-22-16(14)26/h11-15H,1-10H2,(H,22,26)(H,23,27)/t12?,13?,14-,15-/m1/s1
InChIKeyZPOKXPBAUPEBBB-NEXFUWMNSA-N
MW388.43 g/mol
LogP1.71
Rot. Bonds2

About (4aR,7aS)-5-oxo-N-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide

(4aR,7aS)-5-oxo-N-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide (PubChem CID 154795571) has the molecular formula C18H27F3N4O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is (4aR,7aS)-5-oxo-N-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide.

Molecular Properties

Compound Name(4aR,7aS)-5-oxo-N-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide
PubChem CID154795571
Molecular FormulaC18H27F3N4O2
Molecular Weight388.43 g/mol
Exact Mass388.21
IUPAC Name(4aR,7aS)-5-oxo-N-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide
SMILESO=C1NC[C@@H]2[C@H]1CCCN2C(=O)NC1CC(N2CCC(C(F)(F)F)CC2)C1
InChIInChI=1S/C18H27F3N4O2/c19-18(20,21)11-3-6-24(7-4-11)13-8-12(9-13)23-17(27)25-5-1-2-14-15(25)10-22-16(14)26/h11-15H,1-10H2,(H,22,26)(H,23,27)/t12?,13?,14-,15-/m1/s1
InChIKeyZPOKXPBAUPEBBB-NEXFUWMNSA-N
XLogP1.71
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aR,7aS)-5-oxo-N-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-5-oxo-N-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide?
The IUPAC name of (4aR,7aS)-5-oxo-N-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide (CID 154795571) is (4aR,7aS)-5-oxo-N-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide.
What is the SMILES notation for (4aR,7aS)-5-oxo-N-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide?
The canonical SMILES for (4aR,7aS)-5-oxo-N-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide is O=C1NC[C@@H]2[C@H]1CCCN2C(=O)NC1CC(N2CCC(C(F)(F)F)CC2)C1.
What is the InChIKey of (4aR,7aS)-5-oxo-N-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide?
The InChIKey is ZPOKXPBAUPEBBB-NEXFUWMNSA-N. The full InChI is InChI=1S/C18H27F3N4O2/c19-18(20,21)11-3-6-24(7-4-11)13-8-12(9-13)23-17(27)25-5-1-2-14-15(25)10-22-16(14)26/h11-15H,1-10H2,(H,22,26)(H,23,27)/t12?,13?,14-,15-/m1/s1.
What are the key properties of (4aR,7aS)-5-oxo-N-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide?
(4aR,7aS)-5-oxo-N-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide has a molecular weight of 388.43 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-5-oxo-N-[3-[4-(trifluoromethyl)piperidin-1-yl]cyclobutyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide is sourced from PubChem (CID 154795571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).