4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclobutanecarbonyl]amino]adamantane-1-carboxamide

C26H34F3N5O2 — CID 11555218

IUPAC4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclobutanecarbonyl]amino]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)C1(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)CCC1)C(C3)C2
InChIInChI=1S/C26H34F3N5O2/c27-26(28,29)19-2-3-20(31-15-19)33-6-8-34(9-7-33)25(4-1-5-25)23(36)32-21-17-10-16-11-18(21)14-24(12-16,13-17)22(30)35/h2-3,15-18,21H,1,4-14H2,(H2,30,35)(H,32,36)
InChIKeyYBLQVVARSOXHTM-UHFFFAOYSA-N
MW505.59 g/mol
LogP2.94
Rot. Bonds5

About 4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclobutanecarbonyl]amino]adamantane-1-carboxamide

4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclobutanecarbonyl]amino]adamantane-1-carboxamide (PubChem CID 11555218) has the molecular formula C26H34F3N5O2 and a molecular weight of 505.59 g/mol. Its IUPAC name is 4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclobutanecarbonyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclobutanecarbonyl]amino]adamantane-1-carboxamide
PubChem CID11555218
Molecular FormulaC26H34F3N5O2
Molecular Weight505.59 g/mol
Exact Mass505.27
IUPAC Name4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclobutanecarbonyl]amino]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)C1(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)CCC1)C(C3)C2
InChIInChI=1S/C26H34F3N5O2/c27-26(28,29)19-2-3-20(31-15-19)33-6-8-34(9-7-33)25(4-1-5-25)23(36)32-21-17-10-16-11-18(21)14-24(12-16,13-17)22(30)35/h2-3,15-18,21H,1,4-14H2,(H2,30,35)(H,32,36)
InChIKeyYBLQVVARSOXHTM-UHFFFAOYSA-N
XLogP2.94
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclobutanecarbonyl]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclobutanecarbonyl]amino]adamantane-1-carboxamide (CID 11555218) is 4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclobutanecarbonyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclobutanecarbonyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclobutanecarbonyl]amino]adamantane-1-carboxamide is NC(=O)C12CC3CC(C1)C(NC(=O)C1(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)CCC1)C(C3)C2.
What is the InChIKey of 4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclobutanecarbonyl]amino]adamantane-1-carboxamide?
The InChIKey is YBLQVVARSOXHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N5O2/c27-26(28,29)19-2-3-20(31-15-19)33-6-8-34(9-7-33)25(4-1-5-25)23(36)32-21-17-10-16-11-18(21)14-24(12-16,13-17)22(30)35/h2-3,15-18,21H,1,4-14H2,(H2,30,35)(H,32,36).
What are the key properties of 4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclobutanecarbonyl]amino]adamantane-1-carboxamide?
4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclobutanecarbonyl]amino]adamantane-1-carboxamide has a molecular weight of 505.59 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]cyclobutanecarbonyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 11555218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).