N-[1-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide

C22H21F3N4O2 — CID 135211930

IUPACN-[1-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
SMILESCOc1cc(Cn2cnc(NC(=O)c3ccc4c(c3)CCNC4)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H21F3N4O2/c1-31-19-7-14(6-18(9-19)22(23,24)25)11-29-12-20(27-13-29)28-21(30)16-2-3-17-10-26-5-4-15(17)8-16/h2-3,6-9,12-13,26H,4-5,10-11H2,1H3,(H,28,30)
InChIKeyRHDVPSFVEYUPPG-UHFFFAOYSA-N
MW430.43 g/mol
LogP3.86
Rot. Bonds5

About N-[1-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide

N-[1-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide (PubChem CID 135211930) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is N-[1-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[1-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
PubChem CID135211930
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC NameN-[1-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
SMILESCOc1cc(Cn2cnc(NC(=O)c3ccc4c(c3)CCNC4)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H21F3N4O2/c1-31-19-7-14(6-18(9-19)22(23,24)25)11-29-12-20(27-13-29)28-21(30)16-2-3-17-10-26-5-4-15(17)8-16/h2-3,6-9,12-13,26H,4-5,10-11H2,1H3,(H,28,30)
InChIKeyRHDVPSFVEYUPPG-UHFFFAOYSA-N
XLogP3.86
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide?
The IUPAC name of N-[1-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide (CID 135211930) is N-[1-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide.
What is the SMILES notation for N-[1-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide?
The canonical SMILES for N-[1-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide is COc1cc(Cn2cnc(NC(=O)c3ccc4c(c3)CCNC4)c2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide?
The InChIKey is RHDVPSFVEYUPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-31-19-7-14(6-18(9-19)22(23,24)25)11-29-12-20(27-13-29)28-21(30)16-2-3-17-10-26-5-4-15(17)8-16/h2-3,6-9,12-13,26H,4-5,10-11H2,1H3,(H,28,30).
What are the key properties of N-[1-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide?
N-[1-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide has a molecular weight of 430.43 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide is sourced from PubChem (CID 135211930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).