N-[4-[2-(methylamino)-2-oxoethoxy]cyclohexyl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide

C25H32F3N7O3 — CID 126567185

IUPACN-[4-[2-(methylamino)-2-oxoethoxy]cyclohexyl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide
SMILESCNC(=O)COC1CCC(NC(=O)CN2CCN(c3nncc(-c4ccc(C(F)(F)F)cc4)n3)CC2)CC1
InChIInChI=1S/C25H32F3N7O3/c1-29-23(37)16-38-20-8-6-19(7-9-20)31-22(36)15-34-10-12-35(13-11-34)24-32-21(14-30-33-24)17-2-4-18(5-3-17)25(26,27)28/h2-5,14,19-20H,6-13,15-16H2,1H3,(H,29,37)(H,31,36)
InChIKeyNHKLTBCCRLMSQZ-UHFFFAOYSA-N
MW535.57 g/mol
LogP1.87
Rot. Bonds8

About N-[4-[2-(methylamino)-2-oxoethoxy]cyclohexyl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide

N-[4-[2-(methylamino)-2-oxoethoxy]cyclohexyl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide (PubChem CID 126567185) has the molecular formula C25H32F3N7O3 and a molecular weight of 535.57 g/mol. Its IUPAC name is N-[4-[2-(methylamino)-2-oxoethoxy]cyclohexyl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(methylamino)-2-oxoethoxy]cyclohexyl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide
PubChem CID126567185
Molecular FormulaC25H32F3N7O3
Molecular Weight535.57 g/mol
Exact Mass535.25
IUPAC NameN-[4-[2-(methylamino)-2-oxoethoxy]cyclohexyl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide
SMILESCNC(=O)COC1CCC(NC(=O)CN2CCN(c3nncc(-c4ccc(C(F)(F)F)cc4)n3)CC2)CC1
InChIInChI=1S/C25H32F3N7O3/c1-29-23(37)16-38-20-8-6-19(7-9-20)31-22(36)15-34-10-12-35(13-11-34)24-32-21(14-30-33-24)17-2-4-18(5-3-17)25(26,27)28/h2-5,14,19-20H,6-13,15-16H2,1H3,(H,29,37)(H,31,36)
InChIKeyNHKLTBCCRLMSQZ-UHFFFAOYSA-N
XLogP1.87
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.57
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(methylamino)-2-oxoethoxy]cyclohexyl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide?
The IUPAC name of N-[4-[2-(methylamino)-2-oxoethoxy]cyclohexyl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide (CID 126567185) is N-[4-[2-(methylamino)-2-oxoethoxy]cyclohexyl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[4-[2-(methylamino)-2-oxoethoxy]cyclohexyl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[4-[2-(methylamino)-2-oxoethoxy]cyclohexyl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide is CNC(=O)COC1CCC(NC(=O)CN2CCN(c3nncc(-c4ccc(C(F)(F)F)cc4)n3)CC2)CC1.
What is the InChIKey of N-[4-[2-(methylamino)-2-oxoethoxy]cyclohexyl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide?
The InChIKey is NHKLTBCCRLMSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N7O3/c1-29-23(37)16-38-20-8-6-19(7-9-20)31-22(36)15-34-10-12-35(13-11-34)24-32-21(14-30-33-24)17-2-4-18(5-3-17)25(26,27)28/h2-5,14,19-20H,6-13,15-16H2,1H3,(H,29,37)(H,31,36).
What are the key properties of N-[4-[2-(methylamino)-2-oxoethoxy]cyclohexyl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide?
N-[4-[2-(methylamino)-2-oxoethoxy]cyclohexyl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide has a molecular weight of 535.57 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(methylamino)-2-oxoethoxy]cyclohexyl]-2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetamide is sourced from PubChem (CID 126567185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).