N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxamide

C27H28FN3O3 — CID 55337018

About N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxamide

N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxamide (PubChem CID 55337018) has the molecular formula C27H28FN3O3 and a molecular weight of 461.54 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxamide
• PubChem CID: 55337018
• Molecular Formula: C27H28FN3O3
• Molecular Weight: 461.54 g/mol
• Exact Mass: 461.21
• IUPAC Name: N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxamide
• SMILES: Cc1noc(C)c1COc1cc2ccccc2cc1C(=O)NCC(c1cccc(F)c1)N(C)C
• InChI: InChI=1S/C27H28FN3O3/c1-17-24(18(2)34-30-17)16-33-26-14-20-9-6-5-8-19(20)13-23(26)27(32)29-15-25(31(3)4)21-10-7-11-22(28)12-21/h5-14,25H,15-16H2,1-4H3,(H,29,32)
• InChIKey: URXVCBGDYREMNM-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.54
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxamide?

The IUPAC name of N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxamide (CID 55337018) is N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxamide.

What is the SMILES notation for N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxamide?

The canonical SMILES for N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxamide is Cc1noc(C)c1COc1cc2ccccc2cc1C(=O)NCC(c1cccc(F)c1)N(C)C.

What is the InChIKey of N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxamide?

The InChIKey is URXVCBGDYREMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O3/c1-17-24(18(2)34-30-17)16-33-26-14-20-9-6-5-8-19(20)13-23(26)27(32)29-15-25(31(3)4)21-10-7-11-22(28)12-21/h5-14,25H,15-16H2,1-4H3,(H,29,32).

What are the key properties of N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxamide?

N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxamide has a molecular weight of 461.54 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxamide is sourced from PubChem (CID 55337018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).