1-[2-[[2-(2-methoxy-4-piperidin-1-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one

C27H29F3N4O2 — CID 58155008

IUPAC1-[2-[[2-(2-methoxy-4-piperidin-1-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one
SMILESCOc1cc(N2CCCCC2)ccc1Nc1cc(Nc2ccccc2CC(C)=O)c(C(F)(F)F)cn1
InChIInChI=1S/C27H29F3N4O2/c1-18(35)14-19-8-4-5-9-22(19)32-24-16-26(31-17-21(24)27(28,29)30)33-23-11-10-20(15-25(23)36-2)34-12-6-3-7-13-34/h4-5,8-11,15-17H,3,6-7,12-14H2,1-2H3,(H2,31,32,33)
InChIKeyJSOAGRGGLHAIQY-UHFFFAOYSA-N
MW498.55 g/mol
LogP6.72
Rot. Bonds8

About 1-[2-[[2-(2-methoxy-4-piperidin-1-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one

1-[2-[[2-(2-methoxy-4-piperidin-1-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one (PubChem CID 58155008) has the molecular formula C27H29F3N4O2 and a molecular weight of 498.55 g/mol. Its IUPAC name is 1-[2-[[2-(2-methoxy-4-piperidin-1-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[2-[[2-(2-methoxy-4-piperidin-1-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one
PubChem CID58155008
Molecular FormulaC27H29F3N4O2
Molecular Weight498.55 g/mol
Exact Mass498.22
IUPAC Name1-[2-[[2-(2-methoxy-4-piperidin-1-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one
SMILESCOc1cc(N2CCCCC2)ccc1Nc1cc(Nc2ccccc2CC(C)=O)c(C(F)(F)F)cn1
InChIInChI=1S/C27H29F3N4O2/c1-18(35)14-19-8-4-5-9-22(19)32-24-16-26(31-17-21(24)27(28,29)30)33-23-11-10-20(15-25(23)36-2)34-12-6-3-7-13-34/h4-5,8-11,15-17H,3,6-7,12-14H2,1-2H3,(H2,31,32,33)
InChIKeyJSOAGRGGLHAIQY-UHFFFAOYSA-N
XLogP6.72
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(2-methoxy-4-piperidin-1-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one?
The IUPAC name of 1-[2-[[2-(2-methoxy-4-piperidin-1-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one (CID 58155008) is 1-[2-[[2-(2-methoxy-4-piperidin-1-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one.
What is the SMILES notation for 1-[2-[[2-(2-methoxy-4-piperidin-1-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one?
The canonical SMILES for 1-[2-[[2-(2-methoxy-4-piperidin-1-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one is COc1cc(N2CCCCC2)ccc1Nc1cc(Nc2ccccc2CC(C)=O)c(C(F)(F)F)cn1.
What is the InChIKey of 1-[2-[[2-(2-methoxy-4-piperidin-1-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one?
The InChIKey is JSOAGRGGLHAIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O2/c1-18(35)14-19-8-4-5-9-22(19)32-24-16-26(31-17-21(24)27(28,29)30)33-23-11-10-20(15-25(23)36-2)34-12-6-3-7-13-34/h4-5,8-11,15-17H,3,6-7,12-14H2,1-2H3,(H2,31,32,33).
What are the key properties of 1-[2-[[2-(2-methoxy-4-piperidin-1-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one?
1-[2-[[2-(2-methoxy-4-piperidin-1-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one has a molecular weight of 498.55 g/mol, XLogP of 6.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(2-methoxy-4-piperidin-1-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]propan-2-one is sourced from PubChem (CID 58155008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).