N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide

C18H21F3N6O — CID 162690627

IUPACN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)C1CCN(c3nccc(C(F)(F)F)n3)CC1)C2
InChIInChI=1S/C18H21F3N6O/c19-18(20,21)15-3-6-23-17(25-15)26-7-4-11(5-8-26)16(28)24-13-9-12-1-2-14(13)27(12)10-22/h3,6,11-14H,1-2,4-5,7-9H2,(H,24,28)/t12-,13+,14+/m0/s1
InChIKeyABSIJWIPVTYLCC-BFHYXJOUSA-N
MW394.40 g/mol
LogP1.91
Rot. Bonds3

About N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide

N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 162690627) has the molecular formula C18H21F3N6O and a molecular weight of 394.40 g/mol. Its IUPAC name is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
PubChem CID162690627
Molecular FormulaC18H21F3N6O
Molecular Weight394.40 g/mol
Exact Mass394.17
IUPAC NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)C1CCN(c3nccc(C(F)(F)F)n3)CC1)C2
InChIInChI=1S/C18H21F3N6O/c19-18(20,21)15-3-6-23-17(25-15)26-7-4-11(5-8-26)16(28)24-13-9-12-1-2-14(13)27(12)10-22/h3,6,11-14H,1-2,4-5,7-9H2,(H,24,28)/t12-,13+,14+/m0/s1
InChIKeyABSIJWIPVTYLCC-BFHYXJOUSA-N
XLogP1.91
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-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 N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide (CID 162690627) is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide is N#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)C1CCN(c3nccc(C(F)(F)F)n3)CC1)C2.
What is the InChIKey of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
The InChIKey is ABSIJWIPVTYLCC-BFHYXJOUSA-N. The full InChI is InChI=1S/C18H21F3N6O/c19-18(20,21)15-3-6-23-17(25-15)26-7-4-11(5-8-26)16(28)24-13-9-12-1-2-14(13)27(12)10-22/h3,6,11-14H,1-2,4-5,7-9H2,(H,24,28)/t12-,13+,14+/m0/s1.
What are the key properties of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 394.40 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 162690627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).