N-(5-hydroxy-2-adamantyl)-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridine-2-carboxamide

C27H31F3N4O2 — CID 54591985

IUPACN-(5-hydroxy-2-adamantyl)-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridine-2-carboxamide
SMILESO=C(NC1C2CC3CC1CC(O)(C3)C2)c1cccc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C27H31F3N4O2/c28-27(29,30)20-4-6-21(7-5-20)33-8-10-34(11-9-33)23-3-1-2-22(31-23)25(35)32-24-18-12-17-13-19(24)16-26(36,14-17)15-18/h1-7,17-19,24,36H,8-16H2,(H,32,35)
InChIKeyZHHANMUCTQKMFU-UHFFFAOYSA-N
MW500.57 g/mol
LogP4.10
Rot. Bonds4

About N-(5-hydroxy-2-adamantyl)-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridine-2-carboxamide

N-(5-hydroxy-2-adamantyl)-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridine-2-carboxamide (PubChem CID 54591985) has the molecular formula C27H31F3N4O2 and a molecular weight of 500.57 g/mol. Its IUPAC name is N-(5-hydroxy-2-adamantyl)-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(5-hydroxy-2-adamantyl)-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridine-2-carboxamide
PubChem CID54591985
Molecular FormulaC27H31F3N4O2
Molecular Weight500.57 g/mol
Exact Mass500.24
IUPAC NameN-(5-hydroxy-2-adamantyl)-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridine-2-carboxamide
SMILESO=C(NC1C2CC3CC1CC(O)(C3)C2)c1cccc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C27H31F3N4O2/c28-27(29,30)20-4-6-21(7-5-20)33-8-10-34(11-9-33)23-3-1-2-22(31-23)25(35)32-24-18-12-17-13-19(24)16-26(36,14-17)15-18/h1-7,17-19,24,36H,8-16H2,(H,32,35)
InChIKeyZHHANMUCTQKMFU-UHFFFAOYSA-N
XLogP4.10
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2-adamantyl)-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridine-2-carboxamide?
The IUPAC name of N-(5-hydroxy-2-adamantyl)-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridine-2-carboxamide (CID 54591985) is N-(5-hydroxy-2-adamantyl)-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-(5-hydroxy-2-adamantyl)-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridine-2-carboxamide?
The canonical SMILES for N-(5-hydroxy-2-adamantyl)-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridine-2-carboxamide is O=C(NC1C2CC3CC1CC(O)(C3)C2)c1cccc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)n1.
What is the InChIKey of N-(5-hydroxy-2-adamantyl)-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridine-2-carboxamide?
The InChIKey is ZHHANMUCTQKMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O2/c28-27(29,30)20-4-6-21(7-5-20)33-8-10-34(11-9-33)23-3-1-2-22(31-23)25(35)32-24-18-12-17-13-19(24)16-26(36,14-17)15-18/h1-7,17-19,24,36H,8-16H2,(H,32,35).
What are the key properties of N-(5-hydroxy-2-adamantyl)-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridine-2-carboxamide?
N-(5-hydroxy-2-adamantyl)-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 500.57 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-2-adamantyl)-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 54591985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).