butan-1-ol;N-[2-(2-chloro-4-fluorophenoxy)ethyl]-6-[4-(4,4-dimethylpiperidin-1-yl)-6-methyl-5-(2-methylpropyl)-3-pyridinyl]-N-methylpyridin-3-amine;formic acid

C36H52ClFN4O4 — CID 153377812

IUPACbutan-1-ol;N-[2-(2-chloro-4-fluorophenoxy)ethyl]-6-[4-(4,4-dimethylpiperidin-1-yl)-6-methyl-5-(2-methylpropyl)-3-pyridinyl]-N-methylpyridin-3-amine;formic acid
SMILESCCCCO.Cc1ncc(-c2ccc(N(C)CCOc3ccc(F)cc3Cl)cn2)c(N2CCC(C)(C)CC2)c1CC(C)C.O=CO
InChIInChI=1S/C31H40ClFN4O.C4H10O.CH2O2/c1-21(2)17-25-22(3)34-20-26(30(25)37-13-11-31(4,5)12-14-37)28-9-8-24(19-35-28)36(6)15-16-38-29-10-7-23(33)18-27(29)32;1-2-3-4-5;2-1-3/h7-10,18-21H,11-17H2,1-6H3;5H,2-4H2,1H3;1H,(H,2,3)
InChIKeyFLUYAMQAATVJQT-UHFFFAOYSA-N
MW659.29 g/mol
LogP8.06
Rot. Bonds11

About butan-1-ol;N-[2-(2-chloro-4-fluorophenoxy)ethyl]-6-[4-(4,4-dimethylpiperidin-1-yl)-6-methyl-5-(2-methylpropyl)-3-pyridinyl]-N-methylpyridin-3-amine;formic acid

butan-1-ol;N-[2-(2-chloro-4-fluorophenoxy)ethyl]-6-[4-(4,4-dimethylpiperidin-1-yl)-6-methyl-5-(2-methylpropyl)-3-pyridinyl]-N-methylpyridin-3-amine;formic acid (PubChem CID 153377812) has the molecular formula C36H52ClFN4O4 and a molecular weight of 659.29 g/mol. Its IUPAC name is butan-1-ol;N-[2-(2-chloro-4-fluorophenoxy)ethyl]-6-[4-(4,4-dimethylpiperidin-1-yl)-6-methyl-5-(2-methylpropyl)-3-pyridinyl]-N-methylpyridin-3-amine;formic acid.

Molecular Properties

Compound Namebutan-1-ol;N-[2-(2-chloro-4-fluorophenoxy)ethyl]-6-[4-(4,4-dimethylpiperidin-1-yl)-6-methyl-5-(2-methylpropyl)-3-pyridinyl]-N-methylpyridin-3-amine;formic acid
PubChem CID153377812
Molecular FormulaC36H52ClFN4O4
Molecular Weight659.29 g/mol
Exact Mass658.37
IUPAC Namebutan-1-ol;N-[2-(2-chloro-4-fluorophenoxy)ethyl]-6-[4-(4,4-dimethylpiperidin-1-yl)-6-methyl-5-(2-methylpropyl)-3-pyridinyl]-N-methylpyridin-3-amine;formic acid
SMILESCCCCO.Cc1ncc(-c2ccc(N(C)CCOc3ccc(F)cc3Cl)cn2)c(N2CCC(C)(C)CC2)c1CC(C)C.O=CO
InChIInChI=1S/C31H40ClFN4O.C4H10O.CH2O2/c1-21(2)17-25-22(3)34-20-26(30(25)37-13-11-31(4,5)12-14-37)28-9-8-24(19-35-28)36(6)15-16-38-29-10-7-23(33)18-27(29)32;1-2-3-4-5;2-1-3/h7-10,18-21H,11-17H2,1-6H3;5H,2-4H2,1H3;1H,(H,2,3)
InChIKeyFLUYAMQAATVJQT-UHFFFAOYSA-N
XLogP8.06
TPSA99.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.29
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butan-1-ol;N-[2-(2-chloro-4-fluorophenoxy)ethyl]-6-[4-(4,4-dimethylpiperidin-1-yl)-6-methyl-5-(2-methylpropyl)-3-pyridinyl]-N-methylpyridin-3-amine;formic acid?
The IUPAC name of butan-1-ol;N-[2-(2-chloro-4-fluorophenoxy)ethyl]-6-[4-(4,4-dimethylpiperidin-1-yl)-6-methyl-5-(2-methylpropyl)-3-pyridinyl]-N-methylpyridin-3-amine;formic acid (CID 153377812) is butan-1-ol;N-[2-(2-chloro-4-fluorophenoxy)ethyl]-6-[4-(4,4-dimethylpiperidin-1-yl)-6-methyl-5-(2-methylpropyl)-3-pyridinyl]-N-methylpyridin-3-amine;formic acid.
What is the SMILES notation for butan-1-ol;N-[2-(2-chloro-4-fluorophenoxy)ethyl]-6-[4-(4,4-dimethylpiperidin-1-yl)-6-methyl-5-(2-methylpropyl)-3-pyridinyl]-N-methylpyridin-3-amine;formic acid?
The canonical SMILES for butan-1-ol;N-[2-(2-chloro-4-fluorophenoxy)ethyl]-6-[4-(4,4-dimethylpiperidin-1-yl)-6-methyl-5-(2-methylpropyl)-3-pyridinyl]-N-methylpyridin-3-amine;formic acid is CCCCO.Cc1ncc(-c2ccc(N(C)CCOc3ccc(F)cc3Cl)cn2)c(N2CCC(C)(C)CC2)c1CC(C)C.O=CO.
What is the InChIKey of butan-1-ol;N-[2-(2-chloro-4-fluorophenoxy)ethyl]-6-[4-(4,4-dimethylpiperidin-1-yl)-6-methyl-5-(2-methylpropyl)-3-pyridinyl]-N-methylpyridin-3-amine;formic acid?
The InChIKey is FLUYAMQAATVJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClFN4O.C4H10O.CH2O2/c1-21(2)17-25-22(3)34-20-26(30(25)37-13-11-31(4,5)12-14-37)28-9-8-24(19-35-28)36(6)15-16-38-29-10-7-23(33)18-27(29)32;1-2-3-4-5;2-1-3/h7-10,18-21H,11-17H2,1-6H3;5H,2-4H2,1H3;1H,(H,2,3).
What are the key properties of butan-1-ol;N-[2-(2-chloro-4-fluorophenoxy)ethyl]-6-[4-(4,4-dimethylpiperidin-1-yl)-6-methyl-5-(2-methylpropyl)-3-pyridinyl]-N-methylpyridin-3-amine;formic acid?
butan-1-ol;N-[2-(2-chloro-4-fluorophenoxy)ethyl]-6-[4-(4,4-dimethylpiperidin-1-yl)-6-methyl-5-(2-methylpropyl)-3-pyridinyl]-N-methylpyridin-3-amine;formic acid has a molecular weight of 659.29 g/mol, XLogP of 8.06, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;N-[2-(2-chloro-4-fluorophenoxy)ethyl]-6-[4-(4,4-dimethylpiperidin-1-yl)-6-methyl-5-(2-methylpropyl)-3-pyridinyl]-N-methylpyridin-3-amine;formic acid is sourced from PubChem (CID 153377812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).