N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]adamantane-1-carboxamide

C27H29F4NO2 — CID 22262185

IUPACN-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]adamantane-1-carboxamide
SMILESO=C(NC(Cc1ccc(C(F)(F)F)cc1)C(O)c1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H29F4NO2/c28-22-7-3-20(4-8-22)24(33)23(12-16-1-5-21(6-2-16)27(29,30)31)32-25(34)26-13-17-9-18(14-26)11-19(10-17)15-26/h1-8,17-19,23-24,33H,9-15H2,(H,32,34)
InChIKeyRVRYBKOEIBVKEK-UHFFFAOYSA-N
MW475.53 g/mol
LogP5.82
Rot. Bonds6

About N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]adamantane-1-carboxamide

N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]adamantane-1-carboxamide (PubChem CID 22262185) has the molecular formula C27H29F4NO2 and a molecular weight of 475.53 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]adamantane-1-carboxamide
PubChem CID22262185
Molecular FormulaC27H29F4NO2
Molecular Weight475.53 g/mol
Exact Mass475.21
IUPAC NameN-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]adamantane-1-carboxamide
SMILESO=C(NC(Cc1ccc(C(F)(F)F)cc1)C(O)c1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H29F4NO2/c28-22-7-3-20(4-8-22)24(33)23(12-16-1-5-21(6-2-16)27(29,30)31)32-25(34)26-13-17-9-18(14-26)11-19(10-17)15-26/h1-8,17-19,23-24,33H,9-15H2,(H,32,34)
InChIKeyRVRYBKOEIBVKEK-UHFFFAOYSA-N
XLogP5.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.53
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]adamantane-1-carboxamide (CID 22262185) is N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]adamantane-1-carboxamide is O=C(NC(Cc1ccc(C(F)(F)F)cc1)C(O)c1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]adamantane-1-carboxamide?
The InChIKey is RVRYBKOEIBVKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4NO2/c28-22-7-3-20(4-8-22)24(33)23(12-16-1-5-21(6-2-16)27(29,30)31)32-25(34)26-13-17-9-18(14-26)11-19(10-17)15-26/h1-8,17-19,23-24,33H,9-15H2,(H,32,34).
What are the key properties of N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]adamantane-1-carboxamide?
N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]adamantane-1-carboxamide has a molecular weight of 475.53 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 22262185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).