N-(pyrimidin-5-ylmethyl)-N-[1-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-yl]acetamide

C17H25F3N4O2 — CID 128967226

IUPACN-(pyrimidin-5-ylmethyl)-N-[1-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-yl]acetamide
SMILESCC(=O)N(Cc1cncnc1)C1CCCN(CCOCC(F)(F)F)CC1
InChIInChI=1S/C17H25F3N4O2/c1-14(25)24(11-15-9-21-13-22-10-15)16-3-2-5-23(6-4-16)7-8-26-12-17(18,19)20/h9-10,13,16H,2-8,11-12H2,1H3
InChIKeyXAOFSXKTUUVAON-UHFFFAOYSA-N
MW374.41 g/mol
LogP2.26
Rot. Bonds7

About N-(pyrimidin-5-ylmethyl)-N-[1-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-yl]acetamide

N-(pyrimidin-5-ylmethyl)-N-[1-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-yl]acetamide (PubChem CID 128967226) has the molecular formula C17H25F3N4O2 and a molecular weight of 374.41 g/mol. Its IUPAC name is N-(pyrimidin-5-ylmethyl)-N-[1-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-yl]acetamide.

Molecular Properties

Compound NameN-(pyrimidin-5-ylmethyl)-N-[1-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-yl]acetamide
PubChem CID128967226
Molecular FormulaC17H25F3N4O2
Molecular Weight374.41 g/mol
Exact Mass374.19
IUPAC NameN-(pyrimidin-5-ylmethyl)-N-[1-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-yl]acetamide
SMILESCC(=O)N(Cc1cncnc1)C1CCCN(CCOCC(F)(F)F)CC1
InChIInChI=1S/C17H25F3N4O2/c1-14(25)24(11-15-9-21-13-22-10-15)16-3-2-5-23(6-4-16)7-8-26-12-17(18,19)20/h9-10,13,16H,2-8,11-12H2,1H3
InChIKeyXAOFSXKTUUVAON-UHFFFAOYSA-N
XLogP2.26
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(pyrimidin-5-ylmethyl)-N-[1-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-yl]acetamide?
The IUPAC name of N-(pyrimidin-5-ylmethyl)-N-[1-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-yl]acetamide (CID 128967226) is N-(pyrimidin-5-ylmethyl)-N-[1-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-yl]acetamide.
What is the SMILES notation for N-(pyrimidin-5-ylmethyl)-N-[1-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-yl]acetamide?
The canonical SMILES for N-(pyrimidin-5-ylmethyl)-N-[1-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-yl]acetamide is CC(=O)N(Cc1cncnc1)C1CCCN(CCOCC(F)(F)F)CC1.
What is the InChIKey of N-(pyrimidin-5-ylmethyl)-N-[1-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-yl]acetamide?
The InChIKey is XAOFSXKTUUVAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O2/c1-14(25)24(11-15-9-21-13-22-10-15)16-3-2-5-23(6-4-16)7-8-26-12-17(18,19)20/h9-10,13,16H,2-8,11-12H2,1H3.
What are the key properties of N-(pyrimidin-5-ylmethyl)-N-[1-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-yl]acetamide?
N-(pyrimidin-5-ylmethyl)-N-[1-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-yl]acetamide has a molecular weight of 374.41 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyrimidin-5-ylmethyl)-N-[1-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-yl]acetamide is sourced from PubChem (CID 128967226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).