4-(dimethylamino)-1-[5-(4-fluorophenyl)-2-methoxy-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol

C34H33FN2O2 — CID 129135253

IUPAC4-(dimethylamino)-1-[5-(4-fluorophenyl)-2-methoxy-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol
SMILESCOc1ncc(-c2ccc(F)cc2)cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12
InChIInChI=1S/C34H33FN2O2/c1-37(2)21-20-34(38,31-15-9-13-25-10-7-8-14-29(25)31)32(26-11-5-4-6-12-26)30-22-27(23-36-33(30)39-3)24-16-18-28(35)19-17-24/h4-19,22-23,32,38H,20-21H2,1-3H3
InChIKeyAZWYMMRWBULQBD-UHFFFAOYSA-N
MW520.65 g/mol
LogP7.02
Rot. Bonds9

About 4-(dimethylamino)-1-[5-(4-fluorophenyl)-2-methoxy-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol

4-(dimethylamino)-1-[5-(4-fluorophenyl)-2-methoxy-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol (PubChem CID 129135253) has the molecular formula C34H33FN2O2 and a molecular weight of 520.65 g/mol. Its IUPAC name is 4-(dimethylamino)-1-[5-(4-fluorophenyl)-2-methoxy-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol.

Molecular Properties

Compound Name4-(dimethylamino)-1-[5-(4-fluorophenyl)-2-methoxy-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol
PubChem CID129135253
Molecular FormulaC34H33FN2O2
Molecular Weight520.65 g/mol
Exact Mass520.25
IUPAC Name4-(dimethylamino)-1-[5-(4-fluorophenyl)-2-methoxy-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol
SMILESCOc1ncc(-c2ccc(F)cc2)cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12
InChIInChI=1S/C34H33FN2O2/c1-37(2)21-20-34(38,31-15-9-13-25-10-7-8-14-29(25)31)32(26-11-5-4-6-12-26)30-22-27(23-36-33(30)39-3)24-16-18-28(35)19-17-24/h4-19,22-23,32,38H,20-21H2,1-3H3
InChIKeyAZWYMMRWBULQBD-UHFFFAOYSA-N
XLogP7.02
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.65
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1-[5-(4-fluorophenyl)-2-methoxy-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The IUPAC name of 4-(dimethylamino)-1-[5-(4-fluorophenyl)-2-methoxy-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol (CID 129135253) is 4-(dimethylamino)-1-[5-(4-fluorophenyl)-2-methoxy-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol.
What is the SMILES notation for 4-(dimethylamino)-1-[5-(4-fluorophenyl)-2-methoxy-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The canonical SMILES for 4-(dimethylamino)-1-[5-(4-fluorophenyl)-2-methoxy-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol is COc1ncc(-c2ccc(F)cc2)cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12.
What is the InChIKey of 4-(dimethylamino)-1-[5-(4-fluorophenyl)-2-methoxy-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The InChIKey is AZWYMMRWBULQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN2O2/c1-37(2)21-20-34(38,31-15-9-13-25-10-7-8-14-29(25)31)32(26-11-5-4-6-12-26)30-22-27(23-36-33(30)39-3)24-16-18-28(35)19-17-24/h4-19,22-23,32,38H,20-21H2,1-3H3.
What are the key properties of 4-(dimethylamino)-1-[5-(4-fluorophenyl)-2-methoxy-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol?
4-(dimethylamino)-1-[5-(4-fluorophenyl)-2-methoxy-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol has a molecular weight of 520.65 g/mol, XLogP of 7.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1-[5-(4-fluorophenyl)-2-methoxy-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol is sourced from PubChem (CID 129135253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).