[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-quinolin-7-ylmethanone

C32H27F3N6O2 — CID 121493705

IUPAC[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-quinolin-7-ylmethanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(C3(O)CCN(C(=O)c4ccc5cccnc5c4)CC3)nc2)c1
InChIInChI=1S/C32H27F3N6O2/c1-20-15-26(39-29(16-20)40-28-18-24(8-12-37-28)32(33,34)35)23-6-7-27(38-19-23)31(43)9-13-41(14-10-31)30(42)22-5-4-21-3-2-11-36-25(21)17-22/h2-8,11-12,15-19,43H,9-10,13-14H2,1H3,(H,37,39,40)
InChIKeyZNMIAXLQQJTAEL-UHFFFAOYSA-N
MW584.60 g/mol
LogP6.28
Rot. Bonds5

About [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-quinolin-7-ylmethanone

[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-quinolin-7-ylmethanone (PubChem CID 121493705) has the molecular formula C32H27F3N6O2 and a molecular weight of 584.60 g/mol. Its IUPAC name is [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-quinolin-7-ylmethanone.

Molecular Properties

Compound Name[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-quinolin-7-ylmethanone
PubChem CID121493705
Molecular FormulaC32H27F3N6O2
Molecular Weight584.60 g/mol
Exact Mass584.21
IUPAC Name[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-quinolin-7-ylmethanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(C3(O)CCN(C(=O)c4ccc5cccnc5c4)CC3)nc2)c1
InChIInChI=1S/C32H27F3N6O2/c1-20-15-26(39-29(16-20)40-28-18-24(8-12-37-28)32(33,34)35)23-6-7-27(38-19-23)31(43)9-13-41(14-10-31)30(42)22-5-4-21-3-2-11-36-25(21)17-22/h2-8,11-12,15-19,43H,9-10,13-14H2,1H3,(H,37,39,40)
InChIKeyZNMIAXLQQJTAEL-UHFFFAOYSA-N
XLogP6.28
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.60
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-quinolin-7-ylmethanone?
The IUPAC name of [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-quinolin-7-ylmethanone (CID 121493705) is [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-quinolin-7-ylmethanone.
What is the SMILES notation for [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-quinolin-7-ylmethanone?
The canonical SMILES for [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-quinolin-7-ylmethanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(C3(O)CCN(C(=O)c4ccc5cccnc5c4)CC3)nc2)c1.
What is the InChIKey of [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-quinolin-7-ylmethanone?
The InChIKey is ZNMIAXLQQJTAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N6O2/c1-20-15-26(39-29(16-20)40-28-18-24(8-12-37-28)32(33,34)35)23-6-7-27(38-19-23)31(43)9-13-41(14-10-31)30(42)22-5-4-21-3-2-11-36-25(21)17-22/h2-8,11-12,15-19,43H,9-10,13-14H2,1H3,(H,37,39,40).
What are the key properties of [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-quinolin-7-ylmethanone?
[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-quinolin-7-ylmethanone has a molecular weight of 584.60 g/mol, XLogP of 6.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-quinolin-7-ylmethanone is sourced from PubChem (CID 121493705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).