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

C26H34F3N5O2 — CID 11649095

IUPAC4-[[2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)C(C1CC1)N1CCN(c4ccc(C(F)(F)F)cn4)CC1)C(C3)C2
InChIInChI=1S/C26H34F3N5O2/c27-26(28,29)19-3-4-20(31-14-19)33-5-7-34(8-6-33)22(16-1-2-16)23(35)32-21-17-9-15-10-18(21)13-25(11-15,12-17)24(30)36/h3-4,14-18,21-22H,1-2,5-13H2,(H2,30,36)(H,32,35)
InChIKeyXGRHLBPSNKYHEK-UHFFFAOYSA-N
MW505.59 g/mol
LogP2.80
Rot. Bonds6

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

4-[[2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]adamantane-1-carboxamide (PubChem CID 11649095) has the molecular formula C26H34F3N5O2 and a molecular weight of 505.59 g/mol. Its IUPAC name is 4-[[2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]adamantane-1-carboxamide
PubChem CID11649095
Molecular FormulaC26H34F3N5O2
Molecular Weight505.59 g/mol
Exact Mass505.27
IUPAC Name4-[[2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)C(C1CC1)N1CCN(c4ccc(C(F)(F)F)cn4)CC1)C(C3)C2
InChIInChI=1S/C26H34F3N5O2/c27-26(28,29)19-3-4-20(31-14-19)33-5-7-34(8-6-33)22(16-1-2-16)23(35)32-21-17-9-15-10-18(21)13-25(11-15,12-17)24(30)36/h3-4,14-18,21-22H,1-2,5-13H2,(H2,30,36)(H,32,35)
InChIKeyXGRHLBPSNKYHEK-UHFFFAOYSA-N
XLogP2.80
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]adamantane-1-carboxamide (CID 11649095) is 4-[[2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]adamantane-1-carboxamide is NC(=O)C12CC3CC(C1)C(NC(=O)C(C1CC1)N1CCN(c4ccc(C(F)(F)F)cn4)CC1)C(C3)C2.
What is the InChIKey of 4-[[2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]adamantane-1-carboxamide?
The InChIKey is XGRHLBPSNKYHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N5O2/c27-26(28,29)19-3-4-20(31-14-19)33-5-7-34(8-6-33)22(16-1-2-16)23(35)32-21-17-9-15-10-18(21)13-25(11-15,12-17)24(30)36/h3-4,14-18,21-22H,1-2,5-13H2,(H2,30,36)(H,32,35).
What are the key properties of 4-[[2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]adamantane-1-carboxamide?
4-[[2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]adamantane-1-carboxamide has a molecular weight of 505.59 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyclopropyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 11649095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).