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

C30H28ClF3N6O — CID 119098998

IUPAC2-(4-chlorophenyl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)Cc4ccc(Cl)cc4)CC3)nc2)c1
InChIInChI=1S/C30H28ClF3N6O/c1-19-14-25(38-28(15-19)39-27-17-22(8-11-35-27)30(32,33)34)21-4-7-26(36-18-21)37-24-9-12-40(13-10-24)29(41)16-20-2-5-23(31)6-3-20/h2-8,11,14-15,17-18,24H,9-10,12-13,16H2,1H3,(H,36,37)(H,35,38,39)
InChIKeyHZFXGGYKBNCKAR-UHFFFAOYSA-N
MW581.04 g/mol
LogP6.91
Rot. Bonds7

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

2-(4-chlorophenyl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone (PubChem CID 119098998) has the molecular formula C30H28ClF3N6O and a molecular weight of 581.04 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone
PubChem CID119098998
Molecular FormulaC30H28ClF3N6O
Molecular Weight581.04 g/mol
Exact Mass580.20
IUPAC Name2-(4-chlorophenyl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)Cc4ccc(Cl)cc4)CC3)nc2)c1
InChIInChI=1S/C30H28ClF3N6O/c1-19-14-25(38-28(15-19)39-27-17-22(8-11-35-27)30(32,33)34)21-4-7-26(36-18-21)37-24-9-12-40(13-10-24)29(41)16-20-2-5-23(31)6-3-20/h2-8,11,14-15,17-18,24H,9-10,12-13,16H2,1H3,(H,36,37)(H,35,38,39)
InChIKeyHZFXGGYKBNCKAR-UHFFFAOYSA-N
XLogP6.91
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.04
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone (CID 119098998) is 2-(4-chlorophenyl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)Cc4ccc(Cl)cc4)CC3)nc2)c1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone?
The InChIKey is HZFXGGYKBNCKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF3N6O/c1-19-14-25(38-28(15-19)39-27-17-22(8-11-35-27)30(32,33)34)21-4-7-26(36-18-21)37-24-9-12-40(13-10-24)29(41)16-20-2-5-23(31)6-3-20/h2-8,11,14-15,17-18,24H,9-10,12-13,16H2,1H3,(H,36,37)(H,35,38,39).
What are the key properties of 2-(4-chlorophenyl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone?
2-(4-chlorophenyl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone has a molecular weight of 581.04 g/mol, XLogP of 6.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 119098998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).