4-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]adamantane-1-carboxamide

C21H27F3N4O2 — CID 58656163

IUPAC4-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]adamantane-1-carboxamide
SMILESO=C(N[C@H]1CCCN(c2nccc(C(F)(F)F)n2)C1)C12CC3CC(C1)C(O)C(C3)C2
InChIInChI=1S/C21H27F3N4O2/c22-21(23,24)16-3-4-25-19(27-16)28-5-1-2-15(11-28)26-18(30)20-8-12-6-13(9-20)17(29)14(7-12)10-20/h3-4,12-15,17,29H,1-2,5-11H2,(H,26,30)/t12?,13?,14?,15-,17?,20?/m0/s1
InChIKeyJRAOQJXBQOAXDO-VDWHLCGGSA-N
MW424.47 g/mol
LogP2.77
Rot. Bonds3

About 4-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]adamantane-1-carboxamide

4-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]adamantane-1-carboxamide (PubChem CID 58656163) has the molecular formula C21H27F3N4O2 and a molecular weight of 424.47 g/mol. Its IUPAC name is 4-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]adamantane-1-carboxamide
PubChem CID58656163
Molecular FormulaC21H27F3N4O2
Molecular Weight424.47 g/mol
Exact Mass424.21
IUPAC Name4-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]adamantane-1-carboxamide
SMILESO=C(N[C@H]1CCCN(c2nccc(C(F)(F)F)n2)C1)C12CC3CC(C1)C(O)C(C3)C2
InChIInChI=1S/C21H27F3N4O2/c22-21(23,24)16-3-4-25-19(27-16)28-5-1-2-15(11-28)26-18(30)20-8-12-6-13(9-20)17(29)14(7-12)10-20/h3-4,12-15,17,29H,1-2,5-11H2,(H,26,30)/t12?,13?,14?,15-,17?,20?/m0/s1
InChIKeyJRAOQJXBQOAXDO-VDWHLCGGSA-N
XLogP2.77
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]adamantane-1-carboxamide?
The IUPAC name of 4-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]adamantane-1-carboxamide (CID 58656163) is 4-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]adamantane-1-carboxamide.
What is the SMILES notation for 4-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]adamantane-1-carboxamide?
The canonical SMILES for 4-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]adamantane-1-carboxamide is O=C(N[C@H]1CCCN(c2nccc(C(F)(F)F)n2)C1)C12CC3CC(C1)C(O)C(C3)C2.
What is the InChIKey of 4-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]adamantane-1-carboxamide?
The InChIKey is JRAOQJXBQOAXDO-VDWHLCGGSA-N. The full InChI is InChI=1S/C21H27F3N4O2/c22-21(23,24)16-3-4-25-19(27-16)28-5-1-2-15(11-28)26-18(30)20-8-12-6-13(9-20)17(29)14(7-12)10-20/h3-4,12-15,17,29H,1-2,5-11H2,(H,26,30)/t12?,13?,14?,15-,17?,20?/m0/s1.
What are the key properties of 4-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]adamantane-1-carboxamide?
4-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]adamantane-1-carboxamide has a molecular weight of 424.47 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]adamantane-1-carboxamide is sourced from PubChem (CID 58656163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).