N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyladamantane-1-carboxamide

C21H23F6NO2 — CID 20704183

IUPACN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyladamantane-1-carboxamide
SMILESCN(C(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C21H23F6NO2/c1-28(17(29)18-9-12-6-13(10-18)8-14(7-12)11-18)16-4-2-15(3-5-16)19(30,20(22,23)24)21(25,26)27/h2-5,12-14,30H,6-11H2,1H3
InChIKeyZYVMRILEOWZLMJ-UHFFFAOYSA-N
MW435.41 g/mol
LogP5.18
Rot. Bonds3

About N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyladamantane-1-carboxamide

N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyladamantane-1-carboxamide (PubChem CID 20704183) has the molecular formula C21H23F6NO2 and a molecular weight of 435.41 g/mol. Its IUPAC name is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyladamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyladamantane-1-carboxamide
PubChem CID20704183
Molecular FormulaC21H23F6NO2
Molecular Weight435.41 g/mol
Exact Mass435.16
IUPAC NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyladamantane-1-carboxamide
SMILESCN(C(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C21H23F6NO2/c1-28(17(29)18-9-12-6-13(10-18)8-14(7-12)11-18)16-4-2-15(3-5-16)19(30,20(22,23)24)21(25,26)27/h2-5,12-14,30H,6-11H2,1H3
InChIKeyZYVMRILEOWZLMJ-UHFFFAOYSA-N
XLogP5.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.41
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-N-{4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl}benzamide
CID 5188108
N-ethyl-N-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]isobutyramide
CID 9924885
N-butyl-N-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]isobutyramide
CID 10110611
N-butyl-3-phenyl-N-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]propionamide
CID 10114592
5-{Isobutyryl-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]amino}pentanoic acid methylester
CID 10160614
N-propyl-N-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]isobutyramide
CID 10270539
5-{Isobutyryl-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]amino}pentanoic acid
CID 10296234
{(3-Phenylpropionyl)-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]amino}acetic acid
CID 11546847
N-(4-Cyanobutyl)-N-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]isobutyramide
CID 11711262
N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]cyclohexanecarboxamide
CID 20704185
N-benzyl-3-phenyl-N-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]propionamide
CID 11503947
N-cyclohexyl-3-phenyl-N-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]propionamide
CID 11525725

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyladamantane-1-carboxamide?
The IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyladamantane-1-carboxamide (CID 20704183) is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyladamantane-1-carboxamide.
What is the SMILES notation for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyladamantane-1-carboxamide?
The canonical SMILES for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyladamantane-1-carboxamide is CN(C(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyladamantane-1-carboxamide?
The InChIKey is ZYVMRILEOWZLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F6NO2/c1-28(17(29)18-9-12-6-13(10-18)8-14(7-12)11-18)16-4-2-15(3-5-16)19(30,20(22,23)24)21(25,26)27/h2-5,12-14,30H,6-11H2,1H3.
What are the key properties of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyladamantane-1-carboxamide?
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyladamantane-1-carboxamide has a molecular weight of 435.41 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methyladamantane-1-carboxamide is sourced from PubChem (CID 20704183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).