N-[(1R,3S)-5-amino-2-adamantyl]-2-[2-chloro-3-(trifluoromethyl)phenoxy]-2-methylpropanamide

C21H26ClF3N2O2 — CID 59684632

IUPACN-[(1R,3S)-5-amino-2-adamantyl]-2-[2-chloro-3-(trifluoromethyl)phenoxy]-2-methylpropanamide
SMILESCC(C)(Oc1cccc(C(F)(F)F)c1Cl)C(=O)NC1[C@@H]2CC3C[C@H]1CC(N)(C3)C2
InChIInChI=1S/C21H26ClF3N2O2/c1-19(2,29-15-5-3-4-14(16(15)22)21(23,24)25)18(28)27-17-12-6-11-7-13(17)10-20(26,8-11)9-12/h3-5,11-13,17H,6-10,26H2,1-2H3,(H,27,28)/t11?,12-,13+,17?,20?
InChIKeyXTMFRBHCIRMZJI-RPLWNGJCSA-N
MW430.90 g/mol
LogP4.54
Rot. Bonds4

About N-[(1R,3S)-5-amino-2-adamantyl]-2-[2-chloro-3-(trifluoromethyl)phenoxy]-2-methylpropanamide

N-[(1R,3S)-5-amino-2-adamantyl]-2-[2-chloro-3-(trifluoromethyl)phenoxy]-2-methylpropanamide (PubChem CID 59684632) has the molecular formula C21H26ClF3N2O2 and a molecular weight of 430.90 g/mol. Its IUPAC name is N-[(1R,3S)-5-amino-2-adamantyl]-2-[2-chloro-3-(trifluoromethyl)phenoxy]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(1R,3S)-5-amino-2-adamantyl]-2-[2-chloro-3-(trifluoromethyl)phenoxy]-2-methylpropanamide
PubChem CID59684632
Molecular FormulaC21H26ClF3N2O2
Molecular Weight430.90 g/mol
Exact Mass430.16
IUPAC NameN-[(1R,3S)-5-amino-2-adamantyl]-2-[2-chloro-3-(trifluoromethyl)phenoxy]-2-methylpropanamide
SMILESCC(C)(Oc1cccc(C(F)(F)F)c1Cl)C(=O)NC1[C@@H]2CC3C[C@H]1CC(N)(C3)C2
InChIInChI=1S/C21H26ClF3N2O2/c1-19(2,29-15-5-3-4-14(16(15)22)21(23,24)25)18(28)27-17-12-6-11-7-13(17)10-20(26,8-11)9-12/h3-5,11-13,17H,6-10,26H2,1-2H3,(H,27,28)/t11?,12-,13+,17?,20?
InChIKeyXTMFRBHCIRMZJI-RPLWNGJCSA-N
XLogP4.54
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.90
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(1R,3S)-5-amino-2-adamantyl]-2-[2-chloro-3-(trifluoromethyl)phenoxy]-2-methylpropanamide 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,3S)-5-amino-2-adamantyl]-2-[2-chloro-3-(trifluoromethyl)phenoxy]-2-methylpropanamide?
The IUPAC name of N-[(1R,3S)-5-amino-2-adamantyl]-2-[2-chloro-3-(trifluoromethyl)phenoxy]-2-methylpropanamide (CID 59684632) is N-[(1R,3S)-5-amino-2-adamantyl]-2-[2-chloro-3-(trifluoromethyl)phenoxy]-2-methylpropanamide.
What is the SMILES notation for N-[(1R,3S)-5-amino-2-adamantyl]-2-[2-chloro-3-(trifluoromethyl)phenoxy]-2-methylpropanamide?
The canonical SMILES for N-[(1R,3S)-5-amino-2-adamantyl]-2-[2-chloro-3-(trifluoromethyl)phenoxy]-2-methylpropanamide is CC(C)(Oc1cccc(C(F)(F)F)c1Cl)C(=O)NC1[C@@H]2CC3C[C@H]1CC(N)(C3)C2.
What is the InChIKey of N-[(1R,3S)-5-amino-2-adamantyl]-2-[2-chloro-3-(trifluoromethyl)phenoxy]-2-methylpropanamide?
The InChIKey is XTMFRBHCIRMZJI-RPLWNGJCSA-N. The full InChI is InChI=1S/C21H26ClF3N2O2/c1-19(2,29-15-5-3-4-14(16(15)22)21(23,24)25)18(28)27-17-12-6-11-7-13(17)10-20(26,8-11)9-12/h3-5,11-13,17H,6-10,26H2,1-2H3,(H,27,28)/t11?,12-,13+,17?,20?.
What are the key properties of N-[(1R,3S)-5-amino-2-adamantyl]-2-[2-chloro-3-(trifluoromethyl)phenoxy]-2-methylpropanamide?
N-[(1R,3S)-5-amino-2-adamantyl]-2-[2-chloro-3-(trifluoromethyl)phenoxy]-2-methylpropanamide has a molecular weight of 430.90 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-5-amino-2-adamantyl]-2-[2-chloro-3-(trifluoromethyl)phenoxy]-2-methylpropanamide is sourced from PubChem (CID 59684632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).