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

C34H31F3N6O — CID 119098977

IUPAC1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-naphthalen-1-ylethanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)Cc4cccc5ccccc45)CC3)nc2)c1
InChIInChI=1S/C34H31F3N6O/c1-22-17-29(41-32(18-22)42-31-20-26(11-14-38-31)34(35,36)37)25-9-10-30(39-21-25)40-27-12-15-43(16-13-27)33(44)19-24-7-4-6-23-5-2-3-8-28(23)24/h2-11,14,17-18,20-21,27H,12-13,15-16,19H2,1H3,(H,39,40)(H,38,41,42)
InChIKeyCTFZRJKPDOJZLF-UHFFFAOYSA-N
MW596.66 g/mol
LogP7.41
Rot. Bonds7

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

1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-naphthalen-1-ylethanone (PubChem CID 119098977) has the molecular formula C34H31F3N6O and a molecular weight of 596.66 g/mol. Its IUPAC name is 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-naphthalen-1-ylethanone.

Molecular Properties

Compound Name1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-naphthalen-1-ylethanone
PubChem CID119098977
Molecular FormulaC34H31F3N6O
Molecular Weight596.66 g/mol
Exact Mass596.25
IUPAC Name1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-naphthalen-1-ylethanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)Cc4cccc5ccccc45)CC3)nc2)c1
InChIInChI=1S/C34H31F3N6O/c1-22-17-29(41-32(18-22)42-31-20-26(11-14-38-31)34(35,36)37)25-9-10-30(39-21-25)40-27-12-15-43(16-13-27)33(44)19-24-7-4-6-23-5-2-3-8-28(23)24/h2-11,14,17-18,20-21,27H,12-13,15-16,19H2,1H3,(H,39,40)(H,38,41,42)
InChIKeyCTFZRJKPDOJZLF-UHFFFAOYSA-N
XLogP7.41
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.66
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-naphthalen-1-ylethanone?
The IUPAC name of 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-naphthalen-1-ylethanone (CID 119098977) is 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-naphthalen-1-ylethanone.
What is the SMILES notation for 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-naphthalen-1-ylethanone?
The canonical SMILES for 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-naphthalen-1-ylethanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)Cc4cccc5ccccc45)CC3)nc2)c1.
What is the InChIKey of 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-naphthalen-1-ylethanone?
The InChIKey is CTFZRJKPDOJZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F3N6O/c1-22-17-29(41-32(18-22)42-31-20-26(11-14-38-31)34(35,36)37)25-9-10-30(39-21-25)40-27-12-15-43(16-13-27)33(44)19-24-7-4-6-23-5-2-3-8-28(23)24/h2-11,14,17-18,20-21,27H,12-13,15-16,19H2,1H3,(H,39,40)(H,38,41,42).
What are the key properties of 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-naphthalen-1-ylethanone?
1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-naphthalen-1-ylethanone has a molecular weight of 596.66 g/mol, XLogP of 7.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-naphthalen-1-ylethanone is sourced from PubChem (CID 119098977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).