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

C35H29F3N6O2 — CID 119098992

IUPACdibenzofuran-4-yl-[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)c4cccc5c4oc4ccccc45)CC3)nc2)c1
InChIInChI=1S/C35H29F3N6O2/c1-21-17-28(42-32(18-21)43-31-19-23(11-14-39-31)35(36,37)38)22-9-10-30(40-20-22)41-24-12-15-44(16-13-24)34(45)27-7-4-6-26-25-5-2-3-8-29(25)46-33(26)27/h2-11,14,17-20,24H,12-13,15-16H2,1H3,(H,40,41)(H,39,42,43)
InChIKeyFVBZBCUBVWQISL-UHFFFAOYSA-N
MW622.65 g/mol
LogP8.23
Rot. Bonds6

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

dibenzofuran-4-yl-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (PubChem CID 119098992) has the molecular formula C35H29F3N6O2 and a molecular weight of 622.65 g/mol. Its IUPAC name is dibenzofuran-4-yl-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Namedibenzofuran-4-yl-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
PubChem CID119098992
Molecular FormulaC35H29F3N6O2
Molecular Weight622.65 g/mol
Exact Mass622.23
IUPAC Namedibenzofuran-4-yl-[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)c4cccc5c4oc4ccccc45)CC3)nc2)c1
InChIInChI=1S/C35H29F3N6O2/c1-21-17-28(42-32(18-21)43-31-19-23(11-14-39-31)35(36,37)38)22-9-10-30(40-20-22)41-24-12-15-44(16-13-24)34(45)27-7-4-6-26-25-5-2-3-8-29(25)46-33(26)27/h2-11,14,17-20,24H,12-13,15-16H2,1H3,(H,40,41)(H,39,42,43)
InChIKeyFVBZBCUBVWQISL-UHFFFAOYSA-N
XLogP8.23
TPSA96.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.65
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dibenzofuran-4-yl-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The IUPAC name of dibenzofuran-4-yl-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (CID 119098992) is dibenzofuran-4-yl-[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 dibenzofuran-4-yl-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The canonical SMILES for dibenzofuran-4-yl-[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)c4cccc5c4oc4ccccc45)CC3)nc2)c1.
What is the InChIKey of dibenzofuran-4-yl-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The InChIKey is FVBZBCUBVWQISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3N6O2/c1-21-17-28(42-32(18-21)43-31-19-23(11-14-39-31)35(36,37)38)22-9-10-30(40-20-22)41-24-12-15-44(16-13-24)34(45)27-7-4-6-26-25-5-2-3-8-29(25)46-33(26)27/h2-11,14,17-20,24H,12-13,15-16H2,1H3,(H,40,41)(H,39,42,43).
What are the key properties of dibenzofuran-4-yl-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
dibenzofuran-4-yl-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone has a molecular weight of 622.65 g/mol, XLogP of 8.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzofuran-4-yl-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 119098992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).