2-[4-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone

C25H31F3N4O2 — CID 58118079

IUPAC2-[4-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1cnc(NC2CCC(OCC(=O)N3CCN(c4ccccc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C25H31F3N4O2/c1-18-16-29-23(15-22(18)25(26,27)28)30-19-7-9-21(10-8-19)34-17-24(33)32-13-11-31(12-14-32)20-5-3-2-4-6-20/h2-6,15-16,19,21H,7-14,17H2,1H3,(H,29,30)
InChIKeyAKZZNWZTMCRYJX-UHFFFAOYSA-N
MW476.54 g/mol
LogP4.50
Rot. Bonds6

About 2-[4-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone

2-[4-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 58118079) has the molecular formula C25H31F3N4O2 and a molecular weight of 476.54 g/mol. Its IUPAC name is 2-[4-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID58118079
Molecular FormulaC25H31F3N4O2
Molecular Weight476.54 g/mol
Exact Mass476.24
IUPAC Name2-[4-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1cnc(NC2CCC(OCC(=O)N3CCN(c4ccccc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C25H31F3N4O2/c1-18-16-29-23(15-22(18)25(26,27)28)30-19-7-9-21(10-8-19)34-17-24(33)32-13-11-31(12-14-32)20-5-3-2-4-6-20/h2-6,15-16,19,21H,7-14,17H2,1H3,(H,29,30)
InChIKeyAKZZNWZTMCRYJX-UHFFFAOYSA-N
XLogP4.50
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone (CID 58118079) is 2-[4-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone is Cc1cnc(NC2CCC(OCC(=O)N3CCN(c4ccccc4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is AKZZNWZTMCRYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O2/c1-18-16-29-23(15-22(18)25(26,27)28)30-19-7-9-21(10-8-19)34-17-24(33)32-13-11-31(12-14-32)20-5-3-2-4-6-20/h2-6,15-16,19,21H,7-14,17H2,1H3,(H,29,30).
What are the key properties of 2-[4-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone?
2-[4-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 476.54 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 58118079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).