[(4Z)-2-tert-butyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridin-9-yl]-[4-[4-(3-fluorophenyl)pyrimidin-2-yl]piperidin-1-yl]methanone

C43H45FN4O4 — CID 166345957

IUPAC[(4Z)-2-tert-butyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridin-9-yl]-[4-[4-(3-fluorophenyl)pyrimidin-2-yl]piperidin-1-yl]methanone
SMILESCOc1cc(/C=C2/CC(C(C)(C)C)Cc3c2nc2ccccc2c3C(=O)N2CCC(c3nccc(-c4cccc(F)c4)n3)CC2)cc(OC)c1OC
InChIInChI=1S/C43H45FN4O4/c1-43(2,3)30-23-29(20-26-21-36(50-4)40(52-6)37(22-26)51-5)39-33(25-30)38(32-12-7-8-13-35(32)46-39)42(49)48-18-15-27(16-19-48)41-45-17-14-34(47-41)28-10-9-11-31(44)24-28/h7-14,17,20-22,24,27,30H,15-16,18-19,23,25H2,1-6H3/b29-20-
InChIKeyHWCLOINOEFGTQV-BRPDVVIDSA-N
MW700.86 g/mol
LogP9.03
Rot. Bonds7

About [(4Z)-2-tert-butyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridin-9-yl]-[4-[4-(3-fluorophenyl)pyrimidin-2-yl]piperidin-1-yl]methanone

[(4Z)-2-tert-butyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridin-9-yl]-[4-[4-(3-fluorophenyl)pyrimidin-2-yl]piperidin-1-yl]methanone (PubChem CID 166345957) has the molecular formula C43H45FN4O4 and a molecular weight of 700.86 g/mol. Its IUPAC name is [(4Z)-2-tert-butyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridin-9-yl]-[4-[4-(3-fluorophenyl)pyrimidin-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(4Z)-2-tert-butyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridin-9-yl]-[4-[4-(3-fluorophenyl)pyrimidin-2-yl]piperidin-1-yl]methanone
PubChem CID166345957
Molecular FormulaC43H45FN4O4
Molecular Weight700.86 g/mol
Exact Mass700.34
IUPAC Name[(4Z)-2-tert-butyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridin-9-yl]-[4-[4-(3-fluorophenyl)pyrimidin-2-yl]piperidin-1-yl]methanone
SMILESCOc1cc(/C=C2/CC(C(C)(C)C)Cc3c2nc2ccccc2c3C(=O)N2CCC(c3nccc(-c4cccc(F)c4)n3)CC2)cc(OC)c1OC
InChIInChI=1S/C43H45FN4O4/c1-43(2,3)30-23-29(20-26-21-36(50-4)40(52-6)37(22-26)51-5)39-33(25-30)38(32-12-7-8-13-35(32)46-39)42(49)48-18-15-27(16-19-48)41-45-17-14-34(47-41)28-10-9-11-31(44)24-28/h7-14,17,20-22,24,27,30H,15-16,18-19,23,25H2,1-6H3/b29-20-
InChIKeyHWCLOINOEFGTQV-BRPDVVIDSA-N
XLogP9.03
TPSA86.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.86
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(4Z)-2-tert-butyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridin-9-yl]-[4-[4-(3-fluorophenyl)pyrimidin-2-yl]piperidin-1-yl]methanone?
The IUPAC name of [(4Z)-2-tert-butyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridin-9-yl]-[4-[4-(3-fluorophenyl)pyrimidin-2-yl]piperidin-1-yl]methanone (CID 166345957) is [(4Z)-2-tert-butyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridin-9-yl]-[4-[4-(3-fluorophenyl)pyrimidin-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [(4Z)-2-tert-butyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridin-9-yl]-[4-[4-(3-fluorophenyl)pyrimidin-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for [(4Z)-2-tert-butyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridin-9-yl]-[4-[4-(3-fluorophenyl)pyrimidin-2-yl]piperidin-1-yl]methanone is COc1cc(/C=C2/CC(C(C)(C)C)Cc3c2nc2ccccc2c3C(=O)N2CCC(c3nccc(-c4cccc(F)c4)n3)CC2)cc(OC)c1OC.
What is the InChIKey of [(4Z)-2-tert-butyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridin-9-yl]-[4-[4-(3-fluorophenyl)pyrimidin-2-yl]piperidin-1-yl]methanone?
The InChIKey is HWCLOINOEFGTQV-BRPDVVIDSA-N. The full InChI is InChI=1S/C43H45FN4O4/c1-43(2,3)30-23-29(20-26-21-36(50-4)40(52-6)37(22-26)51-5)39-33(25-30)38(32-12-7-8-13-35(32)46-39)42(49)48-18-15-27(16-19-48)41-45-17-14-34(47-41)28-10-9-11-31(44)24-28/h7-14,17,20-22,24,27,30H,15-16,18-19,23,25H2,1-6H3/b29-20-.
What are the key properties of [(4Z)-2-tert-butyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridin-9-yl]-[4-[4-(3-fluorophenyl)pyrimidin-2-yl]piperidin-1-yl]methanone?
[(4Z)-2-tert-butyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridin-9-yl]-[4-[4-(3-fluorophenyl)pyrimidin-2-yl]piperidin-1-yl]methanone has a molecular weight of 700.86 g/mol, XLogP of 9.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-2-tert-butyl-4-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1H-acridin-9-yl]-[4-[4-(3-fluorophenyl)pyrimidin-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 166345957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).