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

C23H39F3N6O2 — CID 140651947

IUPACN-[4-[1-[2-(trifluoromethyl)-1,3-diazinane-5-carbonyl]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)C2CNC(C(F)(F)F)NC2)CC1)C1CC2CNCCC2N1
InChIInChI=1S/C23H39F3N6O2/c24-23(25,26)22-29-13-17(14-30-22)21(34)32-9-5-15(6-10-32)3-1-2-7-28-20(33)19-11-16-12-27-8-4-18(16)31-19/h15-19,22,27,29-31H,1-14H2,(H,28,33)
InChIKeyKSTFSWXFBBYSMQ-UHFFFAOYSA-N
MW488.60 g/mol
LogP0.55
Rot. Bonds7

About N-[4-[1-[2-(trifluoromethyl)-1,3-diazinane-5-carbonyl]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-(trifluoromethyl)-1,3-diazinane-5-carbonyl]piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (PubChem CID 140651947) has the molecular formula C23H39F3N6O2 and a molecular weight of 488.60 g/mol. Its IUPAC name is N-[4-[1-[2-(trifluoromethyl)-1,3-diazinane-5-carbonyl]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-(trifluoromethyl)-1,3-diazinane-5-carbonyl]piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
PubChem CID140651947
Molecular FormulaC23H39F3N6O2
Molecular Weight488.60 g/mol
Exact Mass488.31
IUPAC NameN-[4-[1-[2-(trifluoromethyl)-1,3-diazinane-5-carbonyl]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)C2CNC(C(F)(F)F)NC2)CC1)C1CC2CNCCC2N1
InChIInChI=1S/C23H39F3N6O2/c24-23(25,26)22-29-13-17(14-30-22)21(34)32-9-5-15(6-10-32)3-1-2-7-28-20(33)19-11-16-12-27-8-4-18(16)31-19/h15-19,22,27,29-31H,1-14H2,(H,28,33)
InChIKeyKSTFSWXFBBYSMQ-UHFFFAOYSA-N
XLogP0.55
TPSA97.53 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 50.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[1-[2-(trifluoromethyl)-1,3-diazinane-5-carbonyl]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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Related Compounds

3,3-diamino-2-(5-butyl-1-ethyl-5-fluoro-3-methyl-1,3-diazinan-2-yl)-N-[4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
CID 123755717
3,3-diamino-2-(4-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide
CID 123955551
2-amino-6-fluoro-N-[4-(1-methyl-6-oxopiperidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129133549
2-amino-6-fluoro-N-[1-methyl-4-(1-methyl-6-oxopiperidin-3-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129134771
2-amino-6-fluoro-N-[4-(1-methyl-6-oxopiperidin-2-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 130279898
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
N-[4-[1-(2-fluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 140651849
N-[4-[1-(2,4-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 140651859
N-[4-[1-(3,4-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 140651899
N-[4-[1-(3-fluoro-4-methylcyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 140651903
N-[4-[1-(5-fluoropiperidine-2-carbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 140651936
N-[4-[1-(2-fluoro-3-methylcyclohexanecarbonyl)piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 140651939

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[2-(trifluoromethyl)-1,3-diazinane-5-carbonyl]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-(trifluoromethyl)-1,3-diazinane-5-carbonyl]piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (CID 140651947) is N-[4-[1-[2-(trifluoromethyl)-1,3-diazinane-5-carbonyl]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-(trifluoromethyl)-1,3-diazinane-5-carbonyl]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-(trifluoromethyl)-1,3-diazinane-5-carbonyl]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)C2CNC(C(F)(F)F)NC2)CC1)C1CC2CNCCC2N1.
What is the InChIKey of N-[4-[1-[2-(trifluoromethyl)-1,3-diazinane-5-carbonyl]piperidin-4-yl]butyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The InChIKey is KSTFSWXFBBYSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39F3N6O2/c24-23(25,26)22-29-13-17(14-30-22)21(34)32-9-5-15(6-10-32)3-1-2-7-28-20(33)19-11-16-12-27-8-4-18(16)31-19/h15-19,22,27,29-31H,1-14H2,(H,28,33).
What are the key properties of N-[4-[1-[2-(trifluoromethyl)-1,3-diazinane-5-carbonyl]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-(trifluoromethyl)-1,3-diazinane-5-carbonyl]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 488.60 g/mol, XLogP of 0.55, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[2-(trifluoromethyl)-1,3-diazinane-5-carbonyl]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 140651947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).