N-(2-methylpropyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

C20H32F3N5O — CID 78898802

IUPACN-(2-methylpropyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C)CN(CC(F)(F)F)C(=O)CN1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C20H32F3N5O/c1-15(2)11-27(14-20(21,22)23)18(29)13-26-9-6-7-16(12-26)19-25-24-17-8-4-3-5-10-28(17)19/h15-16H,3-14H2,1-2H3
InChIKeyRHUBUDDTBJDHCZ-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.23
Rot. Bonds6

About N-(2-methylpropyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

N-(2-methylpropyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 78898802) has the molecular formula C20H32F3N5O and a molecular weight of 415.50 g/mol. Its IUPAC name is N-(2-methylpropyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID78898802
Molecular FormulaC20H32F3N5O
Molecular Weight415.50 g/mol
Exact Mass415.26
IUPAC NameN-(2-methylpropyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C)CN(CC(F)(F)F)C(=O)CN1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C20H32F3N5O/c1-15(2)11-27(14-20(21,22)23)18(29)13-26-9-6-7-16(12-26)19-25-24-17-8-4-3-5-10-28(17)19/h15-16H,3-14H2,1-2H3
InChIKeyRHUBUDDTBJDHCZ-UHFFFAOYSA-N
XLogP3.23
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(2-methylpropyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of N-(2-methylpropyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 78898802) is N-(2-methylpropyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for N-(2-methylpropyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for N-(2-methylpropyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is CC(C)CN(CC(F)(F)F)C(=O)CN1CCCC(c2nnc3n2CCCCC3)C1.
What is the InChIKey of N-(2-methylpropyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is RHUBUDDTBJDHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F3N5O/c1-15(2)11-27(14-20(21,22)23)18(29)13-26-9-6-7-16(12-26)19-25-24-17-8-4-3-5-10-28(17)19/h15-16H,3-14H2,1-2H3.
What are the key properties of N-(2-methylpropyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
N-(2-methylpropyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 415.50 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 78898802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).