trans-(3S,4S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]oxy]-4-fluoro-N,N-dimethylcycloheptan-1-amine

C20H26ClFN4O3 — CID 167306417

IUPACtrans-(3S,4S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]oxy]-4-fluoro-N,N-dimethylcycloheptan-1-amine
SMILESCOCOc1cc(Cl)ccc1-c1ncc(O[C@H]2CC(N(C)C)CCC[C@@H]2F)nn1
InChIInChI=1S/C20H26ClFN4O3/c1-26(2)14-5-4-6-16(22)18(10-14)29-19-11-23-20(25-24-19)15-8-7-13(21)9-17(15)28-12-27-3/h7-9,11,14,16,18H,4-6,10,12H2,1-3H3/t14?,16-,18-/m0/s1
InChIKeyQTNBNYJJBVEIKF-CMTKHDEESA-N
MW424.90 g/mol
LogP3.76
Rot. Bonds7

About trans-(3S,4S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]oxy]-4-fluoro-N,N-dimethylcycloheptan-1-amine

trans-(3S,4S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]oxy]-4-fluoro-N,N-dimethylcycloheptan-1-amine (PubChem CID 167306417) has the molecular formula C20H26ClFN4O3 and a molecular weight of 424.90 g/mol. Its IUPAC name is trans-(3S,4S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]oxy]-4-fluoro-N,N-dimethylcycloheptan-1-amine.

Molecular Properties

Compound Nametrans-(3S,4S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]oxy]-4-fluoro-N,N-dimethylcycloheptan-1-amine
PubChem CID167306417
Molecular FormulaC20H26ClFN4O3
Molecular Weight424.90 g/mol
Exact Mass424.17
IUPAC Nametrans-(3S,4S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]oxy]-4-fluoro-N,N-dimethylcycloheptan-1-amine
SMILESCOCOc1cc(Cl)ccc1-c1ncc(O[C@H]2CC(N(C)C)CCC[C@@H]2F)nn1
InChIInChI=1S/C20H26ClFN4O3/c1-26(2)14-5-4-6-16(22)18(10-14)29-19-11-23-20(25-24-19)15-8-7-13(21)9-17(15)28-12-27-3/h7-9,11,14,16,18H,4-6,10,12H2,1-3H3/t14?,16-,18-/m0/s1
InChIKeyQTNBNYJJBVEIKF-CMTKHDEESA-N
XLogP3.76
TPSA69.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.90
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze trans-(3S,4S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]oxy]-4-fluoro-N,N-dimethylcycloheptan-1-amine 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 trans-(3S,4S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]oxy]-4-fluoro-N,N-dimethylcycloheptan-1-amine?
The IUPAC name of trans-(3S,4S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]oxy]-4-fluoro-N,N-dimethylcycloheptan-1-amine (CID 167306417) is trans-(3S,4S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]oxy]-4-fluoro-N,N-dimethylcycloheptan-1-amine.
What is the SMILES notation for trans-(3S,4S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]oxy]-4-fluoro-N,N-dimethylcycloheptan-1-amine?
The canonical SMILES for trans-(3S,4S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]oxy]-4-fluoro-N,N-dimethylcycloheptan-1-amine is COCOc1cc(Cl)ccc1-c1ncc(O[C@H]2CC(N(C)C)CCC[C@@H]2F)nn1.
What is the InChIKey of trans-(3S,4S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]oxy]-4-fluoro-N,N-dimethylcycloheptan-1-amine?
The InChIKey is QTNBNYJJBVEIKF-CMTKHDEESA-N. The full InChI is InChI=1S/C20H26ClFN4O3/c1-26(2)14-5-4-6-16(22)18(10-14)29-19-11-23-20(25-24-19)15-8-7-13(21)9-17(15)28-12-27-3/h7-9,11,14,16,18H,4-6,10,12H2,1-3H3/t14?,16-,18-/m0/s1.
What are the key properties of trans-(3S,4S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]oxy]-4-fluoro-N,N-dimethylcycloheptan-1-amine?
trans-(3S,4S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]oxy]-4-fluoro-N,N-dimethylcycloheptan-1-amine has a molecular weight of 424.90 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,4S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]oxy]-4-fluoro-N,N-dimethylcycloheptan-1-amine is sourced from PubChem (CID 167306417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).