N-[4-[1-(2,6-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide

C24H40F2N4O2 — CID 140651848

IUPACN-[4-[1-(2,6-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
SMILESO=C(NCCCCC1CCN(C(=O)C2C(F)CCCC2F)CC1)C1CC2CNCCC2N1
InChIInChI=1S/C24H40F2N4O2/c25-18-5-3-6-19(26)22(18)24(32)30-12-8-16(9-13-30)4-1-2-10-28-23(31)21-14-17-15-27-11-7-20(17)29-21/h16-22,27,29H,1-15H2,(H,28,31)
InChIKeyHSYNBCQOLAYRDR-UHFFFAOYSA-N
MW454.61 g/mol
LogP2.33
Rot. Bonds7

About N-[4-[1-(2,6-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide

N-[4-[1-(2,6-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (PubChem CID 140651848) has the molecular formula C24H40F2N4O2 and a molecular weight of 454.61 g/mol. Its IUPAC name is N-[4-[1-(2,6-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[1-(2,6-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
PubChem CID140651848
Molecular FormulaC24H40F2N4O2
Molecular Weight454.61 g/mol
Exact Mass454.31
IUPAC NameN-[4-[1-(2,6-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
SMILESO=C(NCCCCC1CCN(C(=O)C2C(F)CCCC2F)CC1)C1CC2CNCCC2N1
InChIInChI=1S/C24H40F2N4O2/c25-18-5-3-6-19(26)22(18)24(32)30-12-8-16(9-13-30)4-1-2-10-28-23(31)21-14-17-15-27-11-7-20(17)29-21/h16-22,27,29H,1-15H2,(H,28,31)
InChIKeyHSYNBCQOLAYRDR-UHFFFAOYSA-N
XLogP2.33
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-[1-(2,6-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2,6-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The IUPAC name of N-[4-[1-(2,6-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (CID 140651848) is N-[4-[1-(2,6-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[1-(2,6-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for N-[4-[1-(2,6-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide is O=C(NCCCCC1CCN(C(=O)C2C(F)CCCC2F)CC1)C1CC2CNCCC2N1.
What is the InChIKey of N-[4-[1-(2,6-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The InChIKey is HSYNBCQOLAYRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40F2N4O2/c25-18-5-3-6-19(26)22(18)24(32)30-12-8-16(9-13-30)4-1-2-10-28-23(31)21-14-17-15-27-11-7-20(17)29-21/h16-22,27,29H,1-15H2,(H,28,31).
What are the key properties of N-[4-[1-(2,6-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
N-[4-[1-(2,6-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide has a molecular weight of 454.61 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(2,6-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 140651848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).