2-[(Z)-4-hydroxy-2-methyl-6-(methylamino)-7-[6-(piperidin-1-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol

C32H39F3N4O2 — CID 143024659

IUPAC2-[(Z)-4-hydroxy-2-methyl-6-(methylamino)-7-[6-(piperidin-1-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol
SMILESCN/C(=C\c1cccc(CN2CCCCC2)n1)CC(O)(CC(C)(C)c1cc(-c2cccnc2)ccc1O)C(F)(F)F
InChIInChI=1S/C32H39F3N4O2/c1-30(2,28-17-23(12-13-29(28)40)24-9-8-14-37-20-24)22-31(41,32(33,34)35)19-27(36-3)18-25-10-7-11-26(38-25)21-39-15-5-4-6-16-39/h7-14,17-18,20,36,40-41H,4-6,15-16,19,21-22H2,1-3H3/b27-18-
InChIKeyJGBRJXSBVLFAMA-IMRQLAEWSA-N
MW568.68 g/mol
LogP6.45
Rot. Bonds10

About 2-[(Z)-4-hydroxy-2-methyl-6-(methylamino)-7-[6-(piperidin-1-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol

2-[(Z)-4-hydroxy-2-methyl-6-(methylamino)-7-[6-(piperidin-1-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol (PubChem CID 143024659) has the molecular formula C32H39F3N4O2 and a molecular weight of 568.68 g/mol. Its IUPAC name is 2-[(Z)-4-hydroxy-2-methyl-6-(methylamino)-7-[6-(piperidin-1-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol.

Molecular Properties

Compound Name2-[(Z)-4-hydroxy-2-methyl-6-(methylamino)-7-[6-(piperidin-1-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol
PubChem CID143024659
Molecular FormulaC32H39F3N4O2
Molecular Weight568.68 g/mol
Exact Mass568.30
IUPAC Name2-[(Z)-4-hydroxy-2-methyl-6-(methylamino)-7-[6-(piperidin-1-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol
SMILESCN/C(=C\c1cccc(CN2CCCCC2)n1)CC(O)(CC(C)(C)c1cc(-c2cccnc2)ccc1O)C(F)(F)F
InChIInChI=1S/C32H39F3N4O2/c1-30(2,28-17-23(12-13-29(28)40)24-9-8-14-37-20-24)22-31(41,32(33,34)35)19-27(36-3)18-25-10-7-11-26(38-25)21-39-15-5-4-6-16-39/h7-14,17-18,20,36,40-41H,4-6,15-16,19,21-22H2,1-3H3/b27-18-
InChIKeyJGBRJXSBVLFAMA-IMRQLAEWSA-N
XLogP6.45
TPSA81.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.68
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(Z)-4-hydroxy-2-methyl-6-(methylamino)-7-[6-(piperidin-1-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-4-hydroxy-2-methyl-6-(methylamino)-7-[6-(piperidin-1-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol?
The IUPAC name of 2-[(Z)-4-hydroxy-2-methyl-6-(methylamino)-7-[6-(piperidin-1-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol (CID 143024659) is 2-[(Z)-4-hydroxy-2-methyl-6-(methylamino)-7-[6-(piperidin-1-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol.
What is the SMILES notation for 2-[(Z)-4-hydroxy-2-methyl-6-(methylamino)-7-[6-(piperidin-1-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol?
The canonical SMILES for 2-[(Z)-4-hydroxy-2-methyl-6-(methylamino)-7-[6-(piperidin-1-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol is CN/C(=C\c1cccc(CN2CCCCC2)n1)CC(O)(CC(C)(C)c1cc(-c2cccnc2)ccc1O)C(F)(F)F.
What is the InChIKey of 2-[(Z)-4-hydroxy-2-methyl-6-(methylamino)-7-[6-(piperidin-1-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol?
The InChIKey is JGBRJXSBVLFAMA-IMRQLAEWSA-N. The full InChI is InChI=1S/C32H39F3N4O2/c1-30(2,28-17-23(12-13-29(28)40)24-9-8-14-37-20-24)22-31(41,32(33,34)35)19-27(36-3)18-25-10-7-11-26(38-25)21-39-15-5-4-6-16-39/h7-14,17-18,20,36,40-41H,4-6,15-16,19,21-22H2,1-3H3/b27-18-.
What are the key properties of 2-[(Z)-4-hydroxy-2-methyl-6-(methylamino)-7-[6-(piperidin-1-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol?
2-[(Z)-4-hydroxy-2-methyl-6-(methylamino)-7-[6-(piperidin-1-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol has a molecular weight of 568.68 g/mol, XLogP of 6.45, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-4-hydroxy-2-methyl-6-(methylamino)-7-[6-(piperidin-1-ylmethyl)-2-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-pyridin-3-ylphenol is sourced from PubChem (CID 143024659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).