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

C35H32ClF3N2O2 — CID 162674042

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

1-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol (PubChem CID 162674042) has the molecular formula C35H32ClF3N2O2 and a molecular weight of 605.10 g/mol. Its IUPAC name is 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol.

Molecular Properties

• Compound Name: 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
• PubChem CID: 162674042
• Molecular Formula: C35H32ClF3N2O2
• Molecular Weight: 605.10 g/mol
• Exact Mass: 604.21
• IUPAC Name: 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
• SMILES: COc1ncc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12
• InChI: InChI=1S/C35H32ClF3N2O2/c1-41(2)19-18-34(42,29-15-9-13-23-10-7-8-14-27(23)29)32(24-11-5-4-6-12-24)28-20-26(22-40-33(28)43-3)25-16-17-31(36)30(21-25)35(37,38)39/h4-17,20-22,32,42H,18-19H2,1-3H3
• InChIKey: WRRITRGVHYELCZ-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.10
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol?

The IUPAC name of 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol (CID 162674042) is 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol.

What is the SMILES notation for 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol?

The canonical SMILES for 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol is COc1ncc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12.

What is the InChIKey of 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol?

The InChIKey is WRRITRGVHYELCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClF3N2O2/c1-41(2)19-18-34(42,29-15-9-13-23-10-7-8-14-27(23)29)32(24-11-5-4-6-12-24)28-20-26(22-40-33(28)43-3)25-16-17-31(36)30(21-25)35(37,38)39/h4-17,20-22,32,42H,18-19H2,1-3H3.

What are the key properties of 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol?

1-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol has a molecular weight of 605.10 g/mol, XLogP of 8.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol is sourced from PubChem (CID 162674042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).