6-cyano-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-3-fluorocyclohepta-1,3,6-triene-1-carboxamide

C21H29F2N3O — CID 143384389

IUPAC6-cyano-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-3-fluorocyclohepta-1,3,6-triene-1-carboxamide
SMILESCC(C)(C)CCN1CC[C@@H](CNC(=O)C2=CC(F)=CCC(C#N)=C2)[C@@H](F)C1
InChIInChI=1S/C21H29F2N3O/c1-21(2,3)7-9-26-8-6-16(19(23)14-26)13-25-20(27)17-10-15(12-24)4-5-18(22)11-17/h5,10-11,16,19H,4,6-9,13-14H2,1-3H3,(H,25,27)/t16-,19-/m0/s1
InChIKeyUYUPOQIFONJEQU-LPHOPBHVSA-N
MW377.48 g/mol
LogP3.83
Rot. Bonds5

About 6-cyano-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-3-fluorocyclohepta-1,3,6-triene-1-carboxamide

6-cyano-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-3-fluorocyclohepta-1,3,6-triene-1-carboxamide (PubChem CID 143384389) has the molecular formula C21H29F2N3O and a molecular weight of 377.48 g/mol. Its IUPAC name is 6-cyano-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-3-fluorocyclohepta-1,3,6-triene-1-carboxamide.

Molecular Properties

Compound Name6-cyano-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-3-fluorocyclohepta-1,3,6-triene-1-carboxamide
PubChem CID143384389
Molecular FormulaC21H29F2N3O
Molecular Weight377.48 g/mol
Exact Mass377.23
IUPAC Name6-cyano-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-3-fluorocyclohepta-1,3,6-triene-1-carboxamide
SMILESCC(C)(C)CCN1CC[C@@H](CNC(=O)C2=CC(F)=CCC(C#N)=C2)[C@@H](F)C1
InChIInChI=1S/C21H29F2N3O/c1-21(2,3)7-9-26-8-6-16(19(23)14-26)13-25-20(27)17-10-15(12-24)4-5-18(22)11-17/h5,10-11,16,19H,4,6-9,13-14H2,1-3H3,(H,25,27)/t16-,19-/m0/s1
InChIKeyUYUPOQIFONJEQU-LPHOPBHVSA-N
XLogP3.83
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-cyano-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-3-fluorocyclohepta-1,3,6-triene-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-cyano-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-3-fluorocyclohepta-1,3,6-triene-1-carboxamide?
The IUPAC name of 6-cyano-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-3-fluorocyclohepta-1,3,6-triene-1-carboxamide (CID 143384389) is 6-cyano-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-3-fluorocyclohepta-1,3,6-triene-1-carboxamide.
What is the SMILES notation for 6-cyano-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-3-fluorocyclohepta-1,3,6-triene-1-carboxamide?
The canonical SMILES for 6-cyano-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-3-fluorocyclohepta-1,3,6-triene-1-carboxamide is CC(C)(C)CCN1CC[C@@H](CNC(=O)C2=CC(F)=CCC(C#N)=C2)[C@@H](F)C1.
What is the InChIKey of 6-cyano-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-3-fluorocyclohepta-1,3,6-triene-1-carboxamide?
The InChIKey is UYUPOQIFONJEQU-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H29F2N3O/c1-21(2,3)7-9-26-8-6-16(19(23)14-26)13-25-20(27)17-10-15(12-24)4-5-18(22)11-17/h5,10-11,16,19H,4,6-9,13-14H2,1-3H3,(H,25,27)/t16-,19-/m0/s1.
What are the key properties of 6-cyano-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-3-fluorocyclohepta-1,3,6-triene-1-carboxamide?
6-cyano-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-3-fluorocyclohepta-1,3,6-triene-1-carboxamide has a molecular weight of 377.48 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-N-[[(3R,4S)-1-(3,3-dimethylbutyl)-3-fluoropiperidin-4-yl]methyl]-3-fluorocyclohepta-1,3,6-triene-1-carboxamide is sourced from PubChem (CID 143384389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).