N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)anilino]propanamide

C21H27F3N2O2 — CID 59684666

IUPACN-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)anilino]propanamide
SMILESCC(C)(Nc1cccc(C(F)(F)F)c1)C(=O)NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2
InChIInChI=1S/C21H27F3N2O2/c1-19(2,26-16-5-3-4-15(8-16)21(22,23)24)18(27)25-17-13-6-12-7-14(17)11-20(28,9-12)10-13/h3-5,8,12-14,17,26,28H,6-7,9-11H2,1-2H3,(H,25,27)/t12?,13-,14+,17?,20?
InChIKeyLKNVZMQKAMDSHW-SQBWKFEKSA-N
MW396.45 g/mol
LogP3.95
Rot. Bonds4

About N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)anilino]propanamide

N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)anilino]propanamide (PubChem CID 59684666) has the molecular formula C21H27F3N2O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)anilino]propanamide.

Molecular Properties

Compound NameN-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)anilino]propanamide
PubChem CID59684666
Molecular FormulaC21H27F3N2O2
Molecular Weight396.45 g/mol
Exact Mass396.20
IUPAC NameN-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)anilino]propanamide
SMILESCC(C)(Nc1cccc(C(F)(F)F)c1)C(=O)NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2
InChIInChI=1S/C21H27F3N2O2/c1-19(2,26-16-5-3-4-15(8-16)21(22,23)24)18(27)25-17-13-6-12-7-14(17)11-20(28,9-12)10-13/h3-5,8,12-14,17,26,28H,6-7,9-11H2,1-2H3,(H,25,27)/t12?,13-,14+,17?,20?
InChIKeyLKNVZMQKAMDSHW-SQBWKFEKSA-N
XLogP3.95
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)anilino]propanamide?
The IUPAC name of N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)anilino]propanamide (CID 59684666) is N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)anilino]propanamide.
What is the SMILES notation for N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)anilino]propanamide?
The canonical SMILES for N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)anilino]propanamide is CC(C)(Nc1cccc(C(F)(F)F)c1)C(=O)NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2.
What is the InChIKey of N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)anilino]propanamide?
The InChIKey is LKNVZMQKAMDSHW-SQBWKFEKSA-N. The full InChI is InChI=1S/C21H27F3N2O2/c1-19(2,26-16-5-3-4-15(8-16)21(22,23)24)18(27)25-17-13-6-12-7-14(17)11-20(28,9-12)10-13/h3-5,8,12-14,17,26,28H,6-7,9-11H2,1-2H3,(H,25,27)/t12?,13-,14+,17?,20?.
What are the key properties of N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)anilino]propanamide?
N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)anilino]propanamide has a molecular weight of 396.45 g/mol, XLogP of 3.95, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-methyl-2-[3-(trifluoromethyl)anilino]propanamide is sourced from PubChem (CID 59684666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).