[3-(imidazol-1-ylmethyl)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone

C33H31F3N8O — CID 119098947

IUPAC[3-(imidazol-1-ylmethyl)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc(Cn5ccnc5)c4)CC3)nc2)c1
InChIInChI=1S/C33H31F3N8O/c1-22-15-28(41-31(16-22)42-30-18-26(7-10-38-30)33(34,35)36)25-5-6-29(39-19-25)40-27-8-12-44(13-9-27)32(45)24-4-2-3-23(17-24)20-43-14-11-37-21-43/h2-7,10-11,14-19,21,27H,8-9,12-13,20H2,1H3,(H,39,40)(H,38,41,42)
InChIKeyMKGYSLXFUUQKOI-UHFFFAOYSA-N
MW612.66 g/mol
LogP6.57
Rot. Bonds8

About [3-(imidazol-1-ylmethyl)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone

[3-(imidazol-1-ylmethyl)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (PubChem CID 119098947) has the molecular formula C33H31F3N8O and a molecular weight of 612.66 g/mol. Its IUPAC name is [3-(imidazol-1-ylmethyl)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(imidazol-1-ylmethyl)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
PubChem CID119098947
Molecular FormulaC33H31F3N8O
Molecular Weight612.66 g/mol
Exact Mass612.26
IUPAC Name[3-(imidazol-1-ylmethyl)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc(Cn5ccnc5)c4)CC3)nc2)c1
InChIInChI=1S/C33H31F3N8O/c1-22-15-28(41-31(16-22)42-30-18-26(7-10-38-30)33(34,35)36)25-5-6-29(39-19-25)40-27-8-12-44(13-9-27)32(45)24-4-2-3-23(17-24)20-43-14-11-37-21-43/h2-7,10-11,14-19,21,27H,8-9,12-13,20H2,1H3,(H,39,40)(H,38,41,42)
InChIKeyMKGYSLXFUUQKOI-UHFFFAOYSA-N
XLogP6.57
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.66
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [3-(imidazol-1-ylmethyl)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(imidazol-1-ylmethyl)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The IUPAC name of [3-(imidazol-1-ylmethyl)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (CID 119098947) is [3-(imidazol-1-ylmethyl)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for [3-(imidazol-1-ylmethyl)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The canonical SMILES for [3-(imidazol-1-ylmethyl)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc(Cn5ccnc5)c4)CC3)nc2)c1.
What is the InChIKey of [3-(imidazol-1-ylmethyl)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The InChIKey is MKGYSLXFUUQKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N8O/c1-22-15-28(41-31(16-22)42-30-18-26(7-10-38-30)33(34,35)36)25-5-6-29(39-19-25)40-27-8-12-44(13-9-27)32(45)24-4-2-3-23(17-24)20-43-14-11-37-21-43/h2-7,10-11,14-19,21,27H,8-9,12-13,20H2,1H3,(H,39,40)(H,38,41,42).
What are the key properties of [3-(imidazol-1-ylmethyl)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
[3-(imidazol-1-ylmethyl)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone has a molecular weight of 612.66 g/mol, XLogP of 6.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(imidazol-1-ylmethyl)phenyl]-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 119098947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).