2,2,2-trifluoroethyl N-[3-[(6-methylpyridine-2-carbonyl)amino]-1-adamantyl]carbamate

C20H24F3N3O3 — CID 67323386

IUPAC2,2,2-trifluoroethyl N-[3-[(6-methylpyridine-2-carbonyl)amino]-1-adamantyl]carbamate
SMILESCc1cccc(C(=O)NC23CC4CC(CC(NC(=O)OCC(F)(F)F)(C4)C2)C3)n1
InChIInChI=1S/C20H24F3N3O3/c1-12-3-2-4-15(24-12)16(27)25-18-6-13-5-14(7-18)9-19(8-13,10-18)26-17(28)29-11-20(21,22)23/h2-4,13-14H,5-11H2,1H3,(H,25,27)(H,26,28)
InChIKeyHNMVMSAVNMBWPX-UHFFFAOYSA-N
MW411.42 g/mol
LogP3.50
Rot. Bonds4

About 2,2,2-trifluoroethyl N-[3-[(6-methylpyridine-2-carbonyl)amino]-1-adamantyl]carbamate

2,2,2-trifluoroethyl N-[3-[(6-methylpyridine-2-carbonyl)amino]-1-adamantyl]carbamate (PubChem CID 67323386) has the molecular formula C20H24F3N3O3 and a molecular weight of 411.42 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[3-[(6-methylpyridine-2-carbonyl)amino]-1-adamantyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[3-[(6-methylpyridine-2-carbonyl)amino]-1-adamantyl]carbamate
PubChem CID67323386
Molecular FormulaC20H24F3N3O3
Molecular Weight411.42 g/mol
Exact Mass411.18
IUPAC Name2,2,2-trifluoroethyl N-[3-[(6-methylpyridine-2-carbonyl)amino]-1-adamantyl]carbamate
SMILESCc1cccc(C(=O)NC23CC4CC(CC(NC(=O)OCC(F)(F)F)(C4)C2)C3)n1
InChIInChI=1S/C20H24F3N3O3/c1-12-3-2-4-15(24-12)16(27)25-18-6-13-5-14(7-18)9-19(8-13,10-18)26-17(28)29-11-20(21,22)23/h2-4,13-14H,5-11H2,1H3,(H,25,27)(H,26,28)
InChIKeyHNMVMSAVNMBWPX-UHFFFAOYSA-N
XLogP3.50
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,2,2-trifluoroethyl N-[3-[(6-methylpyridine-2-carbonyl)amino]-1-adamantyl]carbamate 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 2,2,2-trifluoroethyl N-[3-[(6-methylpyridine-2-carbonyl)amino]-1-adamantyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[3-[(6-methylpyridine-2-carbonyl)amino]-1-adamantyl]carbamate (CID 67323386) is 2,2,2-trifluoroethyl N-[3-[(6-methylpyridine-2-carbonyl)amino]-1-adamantyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[3-[(6-methylpyridine-2-carbonyl)amino]-1-adamantyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[3-[(6-methylpyridine-2-carbonyl)amino]-1-adamantyl]carbamate is Cc1cccc(C(=O)NC23CC4CC(CC(NC(=O)OCC(F)(F)F)(C4)C2)C3)n1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[3-[(6-methylpyridine-2-carbonyl)amino]-1-adamantyl]carbamate?
The InChIKey is HNMVMSAVNMBWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O3/c1-12-3-2-4-15(24-12)16(27)25-18-6-13-5-14(7-18)9-19(8-13,10-18)26-17(28)29-11-20(21,22)23/h2-4,13-14H,5-11H2,1H3,(H,25,27)(H,26,28).
What are the key properties of 2,2,2-trifluoroethyl N-[3-[(6-methylpyridine-2-carbonyl)amino]-1-adamantyl]carbamate?
2,2,2-trifluoroethyl N-[3-[(6-methylpyridine-2-carbonyl)amino]-1-adamantyl]carbamate has a molecular weight of 411.42 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[3-[(6-methylpyridine-2-carbonyl)amino]-1-adamantyl]carbamate is sourced from PubChem (CID 67323386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).