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

C30H26F6N6O — CID 119098965

IUPAC[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)nc2)c1
InChIInChI=1S/C30H26F6N6O/c1-18-13-24(40-27(14-18)41-26-16-22(7-10-37-26)30(34,35)36)20-5-6-25(38-17-20)39-23-8-11-42(12-9-23)28(43)19-3-2-4-21(15-19)29(31,32)33/h2-7,10,13-17,23H,8-9,11-12H2,1H3,(H,38,39)(H,37,40,41)
InChIKeyAIQQTALSDOUVNV-UHFFFAOYSA-N
MW600.57 g/mol
LogP7.34
Rot. Bonds6

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

[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 119098965) has the molecular formula C30H26F6N6O and a molecular weight of 600.57 g/mol. Its IUPAC name is [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID119098965
Molecular FormulaC30H26F6N6O
Molecular Weight600.57 g/mol
Exact Mass600.21
IUPAC Name[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)nc2)c1
InChIInChI=1S/C30H26F6N6O/c1-18-13-24(40-27(14-18)41-26-16-22(7-10-37-26)30(34,35)36)20-5-6-25(38-17-20)39-23-8-11-42(12-9-23)28(43)19-3-2-4-21(15-19)29(31,32)33/h2-7,10,13-17,23H,8-9,11-12H2,1H3,(H,38,39)(H,37,40,41)
InChIKeyAIQQTALSDOUVNV-UHFFFAOYSA-N
XLogP7.34
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.57
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 119098965) is [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)nc2)c1.
What is the InChIKey of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is AIQQTALSDOUVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F6N6O/c1-18-13-24(40-27(14-18)41-26-16-22(7-10-37-26)30(34,35)36)20-5-6-25(38-17-20)39-23-8-11-42(12-9-23)28(43)19-3-2-4-21(15-19)29(31,32)33/h2-7,10,13-17,23H,8-9,11-12H2,1H3,(H,38,39)(H,37,40,41).
What are the key properties of [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 600.57 g/mol, XLogP of 7.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 119098965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).