N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide;methane

C26H25ClF3N5O2 — CID 162206911

About N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide;methane

N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide;methane (PubChem CID 162206911) has the molecular formula C26H25ClF3N5O2 and a molecular weight of 531.97 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide;methane.

Molecular Properties

• Compound Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide;methane
• PubChem CID: 162206911
• Molecular Formula: C26H25ClF3N5O2
• Molecular Weight: 531.97 g/mol
• Exact Mass: 531.16
• IUPAC Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide;methane
• SMILES: C.O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCc2ccc(Oc3ccnc(C4=NCCN4)c3)cc2C1
• InChI: InChI=1S/C25H21ClF3N5O2.CH4/c26-21-4-2-17(12-20(21)25(27,28)29)33-24(35)34-10-6-15-1-3-18(11-16(15)14-34)36-19-5-7-30-22(13-19)23-31-8-9-32-23;/h1-5,7,11-13H,6,8-10,14H2,(H,31,32)(H,33,35);1H4
• InChIKey: ZSHUTLVILYKDGS-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 78.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.97
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide;methane?

The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide;methane (CID 162206911) is N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide;methane.

What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide;methane?

The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide;methane is C.O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCc2ccc(Oc3ccnc(C4=NCCN4)c3)cc2C1.

What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide;methane?

The InChIKey is ZSHUTLVILYKDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N5O2.CH4/c26-21-4-2-17(12-20(21)25(27,28)29)33-24(35)34-10-6-15-1-3-18(11-16(15)14-34)36-19-5-7-30-22(13-19)23-31-8-9-32-23;/h1-5,7,11-13H,6,8-10,14H2,(H,31,32)(H,33,35);1H4.

What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide;methane?

N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide;methane has a molecular weight of 531.97 g/mol, XLogP of 6.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-7-[[2-(4,5-dihydro-1H-imidazol-2-yl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide;methane is sourced from PubChem (CID 162206911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).