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

C35H33F3N2O2 — CID 118672046

IUPAC4-(dimethylamino)-1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol
SMILESCOc1ncc(-c2ccc(C(F)(F)F)cc2)cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12
InChIInChI=1S/C35H33F3N2O2/c1-40(2)21-20-34(41,31-15-9-13-25-10-7-8-14-29(25)31)32(26-11-5-4-6-12-26)30-22-27(23-39-33(30)42-3)24-16-18-28(19-17-24)35(36,37)38/h4-19,22-23,32,41H,20-21H2,1-3H3
InChIKeyFILLGNHWEFEING-UHFFFAOYSA-N
MW570.66 g/mol
LogP7.90
Rot. Bonds9

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

4-(dimethylamino)-1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol (PubChem CID 118672046) has the molecular formula C35H33F3N2O2 and a molecular weight of 570.66 g/mol. Its IUPAC name is 4-(dimethylamino)-1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol.

Molecular Properties

Compound Name4-(dimethylamino)-1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol
PubChem CID118672046
Molecular FormulaC35H33F3N2O2
Molecular Weight570.66 g/mol
Exact Mass570.25
IUPAC Name4-(dimethylamino)-1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol
SMILESCOc1ncc(-c2ccc(C(F)(F)F)cc2)cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12
InChIInChI=1S/C35H33F3N2O2/c1-40(2)21-20-34(41,31-15-9-13-25-10-7-8-14-29(25)31)32(26-11-5-4-6-12-26)30-22-27(23-39-33(30)42-3)24-16-18-28(19-17-24)35(36,37)38/h4-19,22-23,32,41H,20-21H2,1-3H3
InChIKeyFILLGNHWEFEING-UHFFFAOYSA-N
XLogP7.90
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.66
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The IUPAC name of 4-(dimethylamino)-1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol (CID 118672046) is 4-(dimethylamino)-1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol.
What is the SMILES notation for 4-(dimethylamino)-1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The canonical SMILES for 4-(dimethylamino)-1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol is COc1ncc(-c2ccc(C(F)(F)F)cc2)cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12.
What is the InChIKey of 4-(dimethylamino)-1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The InChIKey is FILLGNHWEFEING-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N2O2/c1-40(2)21-20-34(41,31-15-9-13-25-10-7-8-14-29(25)31)32(26-11-5-4-6-12-26)30-22-27(23-39-33(30)42-3)24-16-18-28(19-17-24)35(36,37)38/h4-19,22-23,32,41H,20-21H2,1-3H3.
What are the key properties of 4-(dimethylamino)-1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol?
4-(dimethylamino)-1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol has a molecular weight of 570.66 g/mol, XLogP of 7.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1-[2-methoxy-5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol is sourced from PubChem (CID 118672046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).