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

C35H33F3N2O3 — CID 129135246

IUPAC4-(dimethylamino)-1-[2-methoxy-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol
SMILESCOc1ncc(-c2ccc(OC(F)(F)F)cc2)cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12
InChIInChI=1S/C35H33F3N2O3/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)43-35(36,37)38/h4-19,22-23,32,41H,20-21H2,1-3H3
InChIKeyOBTWEOSEEXZZEH-UHFFFAOYSA-N
MW586.65 g/mol
LogP7.78
Rot. Bonds10

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

4-(dimethylamino)-1-[2-methoxy-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol (PubChem CID 129135246) has the molecular formula C35H33F3N2O3 and a molecular weight of 586.65 g/mol. Its IUPAC name is 4-(dimethylamino)-1-[2-methoxy-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol.

Molecular Properties

Compound Name4-(dimethylamino)-1-[2-methoxy-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol
PubChem CID129135246
Molecular FormulaC35H33F3N2O3
Molecular Weight586.65 g/mol
Exact Mass586.24
IUPAC Name4-(dimethylamino)-1-[2-methoxy-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol
SMILESCOc1ncc(-c2ccc(OC(F)(F)F)cc2)cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12
InChIInChI=1S/C35H33F3N2O3/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)43-35(36,37)38/h4-19,22-23,32,41H,20-21H2,1-3H3
InChIKeyOBTWEOSEEXZZEH-UHFFFAOYSA-N
XLogP7.78
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.65
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1-[2-methoxy-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The IUPAC name of 4-(dimethylamino)-1-[2-methoxy-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol (CID 129135246) is 4-(dimethylamino)-1-[2-methoxy-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol.
What is the SMILES notation for 4-(dimethylamino)-1-[2-methoxy-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The canonical SMILES for 4-(dimethylamino)-1-[2-methoxy-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol is COc1ncc(-c2ccc(OC(F)(F)F)cc2)cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12.
What is the InChIKey of 4-(dimethylamino)-1-[2-methoxy-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The InChIKey is OBTWEOSEEXZZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N2O3/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)43-35(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-(trifluoromethoxy)phenyl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol?
4-(dimethylamino)-1-[2-methoxy-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol has a molecular weight of 586.65 g/mol, XLogP of 7.78, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1-[2-methoxy-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol is sourced from PubChem (CID 129135246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).