N-[4-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide

C23H19F7N2O3 — CID 118012067

About N-[4-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide

N-[4-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide (PubChem CID 118012067) has the molecular formula C23H19F7N2O3 and a molecular weight of 504.40 g/mol. Its IUPAC name is N-[4-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
• PubChem CID: 118012067
• Molecular Formula: C23H19F7N2O3
• Molecular Weight: 504.40 g/mol
• Exact Mass: 504.13
• IUPAC Name: N-[4-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
• SMILES: CN(C(=O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)C1)c1cnccc1-c1ccc(F)cc1OCCO
• InChI: InChI=1S/C23H19F7N2O3/c1-32(21(34)13-8-14(22(25,26)27)10-15(9-13)23(28,29)30)19-12-31-5-4-17(19)18-3-2-16(24)11-20(18)35-7-6-33/h2-5,8,10-12,15,33H,6-7,9H2,1H3
• InChIKey: NWYYANROHJPIBQ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.40
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?

The IUPAC name of N-[4-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide (CID 118012067) is N-[4-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide.

What is the SMILES notation for N-[4-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?

The canonical SMILES for N-[4-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide is CN(C(=O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)C1)c1cnccc1-c1ccc(F)cc1OCCO.

What is the InChIKey of N-[4-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?

The InChIKey is NWYYANROHJPIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F7N2O3/c1-32(21(34)13-8-14(22(25,26)27)10-15(9-13)23(28,29)30)19-12-31-5-4-17(19)18-3-2-16(24)11-20(18)35-7-6-33/h2-5,8,10-12,15,33H,6-7,9H2,1H3.

What are the key properties of N-[4-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?

N-[4-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 504.40 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 118012067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).