2-[4-[[6-amino-5-(trifluoromethyl)-3-pyridinyl]amino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone

C24H30F3N5O2 — CID 143820529

IUPAC2-[4-[[6-amino-5-(trifluoromethyl)-3-pyridinyl]amino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
SMILESNc1ncc(NC2CCC(OCC(=O)N3CCN(c4ccccc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C24H30F3N5O2/c25-24(26,27)21-14-18(15-29-23(21)28)30-17-6-8-20(9-7-17)34-16-22(33)32-12-10-31(11-13-32)19-4-2-1-3-5-19/h1-5,14-15,17,20,30H,6-13,16H2,(H2,28,29)
InChIKeyKFTUAVIPXNMTAV-UHFFFAOYSA-N
MW477.53 g/mol
LogP3.77
Rot. Bonds6

About 2-[4-[[6-amino-5-(trifluoromethyl)-3-pyridinyl]amino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone

2-[4-[[6-amino-5-(trifluoromethyl)-3-pyridinyl]amino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 143820529) has the molecular formula C24H30F3N5O2 and a molecular weight of 477.53 g/mol. Its IUPAC name is 2-[4-[[6-amino-5-(trifluoromethyl)-3-pyridinyl]amino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[[6-amino-5-(trifluoromethyl)-3-pyridinyl]amino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID143820529
Molecular FormulaC24H30F3N5O2
Molecular Weight477.53 g/mol
Exact Mass477.24
IUPAC Name2-[4-[[6-amino-5-(trifluoromethyl)-3-pyridinyl]amino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
SMILESNc1ncc(NC2CCC(OCC(=O)N3CCN(c4ccccc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C24H30F3N5O2/c25-24(26,27)21-14-18(15-29-23(21)28)30-17-6-8-20(9-7-17)34-16-22(33)32-12-10-31(11-13-32)19-4-2-1-3-5-19/h1-5,14-15,17,20,30H,6-13,16H2,(H2,28,29)
InChIKeyKFTUAVIPXNMTAV-UHFFFAOYSA-N
XLogP3.77
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[6-amino-5-(trifluoromethyl)-3-pyridinyl]amino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

US10442819, Example 472
CID 132255514
US10442819, Example 482
CID 132268529
US11008301, Example 54
CID 142493481
[2-(Cyclohexylamino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 9103882
2-[2-Ethoxy-3-oxopyrido[2,3-B]pyrazin-4(3H)-YL]-N~1~-[2-(trifluoromethyl)phenyl]acetamide
CID 20955234
1-(2-Morpholin-4-yl-3-pyridinyl)-3-(1-phenylethyl)urea
CID 53529515
4-benzyl-N-[2-(dimethylamino)-3-pyridinyl]morpholine-2-carboxamide
CID 72001973
4-benzyl-N-[6-(dimethylamino)-3-pyridinyl]morpholine-2-carboxamide
CID 72001993
4-[[2-(dimethylamino)-3-pyridinyl]methyl]-N-phenylmorpholine-2-carboxamide
CID 110246615
(4aS,9aS)-7-[(2-amino-3-pyridinyl)methyl]-4-benzyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134810201
(4aS,9aS)-7-[(2-amino-3-pyridinyl)methyl]-4-phenyl-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134810244
N-[(2-fluorophenyl)methyl]-4-[5-[(2-methoxyacetyl)amino]-2-pyridinyl]piperazine-1-carboxamide
CID 46084601

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-amino-5-(trifluoromethyl)-3-pyridinyl]amino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[[6-amino-5-(trifluoromethyl)-3-pyridinyl]amino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone (CID 143820529) is 2-[4-[[6-amino-5-(trifluoromethyl)-3-pyridinyl]amino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[[6-amino-5-(trifluoromethyl)-3-pyridinyl]amino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[[6-amino-5-(trifluoromethyl)-3-pyridinyl]amino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone is Nc1ncc(NC2CCC(OCC(=O)N3CCN(c4ccccc4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-[[6-amino-5-(trifluoromethyl)-3-pyridinyl]amino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is KFTUAVIPXNMTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N5O2/c25-24(26,27)21-14-18(15-29-23(21)28)30-17-6-8-20(9-7-17)34-16-22(33)32-12-10-31(11-13-32)19-4-2-1-3-5-19/h1-5,14-15,17,20,30H,6-13,16H2,(H2,28,29).
What are the key properties of 2-[4-[[6-amino-5-(trifluoromethyl)-3-pyridinyl]amino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone?
2-[4-[[6-amino-5-(trifluoromethyl)-3-pyridinyl]amino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 477.53 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-amino-5-(trifluoromethyl)-3-pyridinyl]amino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 143820529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).