N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide

C23H22F3N3O3 — CID 92771028

IUPACN-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide
SMILESCC1(C)OC[C@@H](CNC(=O)c2cncn2-c2cccc(-c3ccccc3C(F)(F)F)c2)O1
InChIInChI=1S/C23H22F3N3O3/c1-22(2)31-13-17(32-22)11-28-21(30)20-12-27-14-29(20)16-7-5-6-15(10-16)18-8-3-4-9-19(18)23(24,25)26/h3-10,12,14,17H,11,13H2,1-2H3,(H,28,30)/t17-/m1/s1
InChIKeyWOUOJDVKYMQHHJ-QGZVFWFLSA-N
MW445.44 g/mol
LogP4.44
Rot. Bonds5

About N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide

N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide (PubChem CID 92771028) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide
PubChem CID92771028
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC NameN-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide
SMILESCC1(C)OC[C@@H](CNC(=O)c2cncn2-c2cccc(-c3ccccc3C(F)(F)F)c2)O1
InChIInChI=1S/C23H22F3N3O3/c1-22(2)31-13-17(32-22)11-28-21(30)20-12-27-14-29(20)16-7-5-6-15(10-16)18-8-3-4-9-19(18)23(24,25)26/h3-10,12,14,17H,11,13H2,1-2H3,(H,28,30)/t17-/m1/s1
InChIKeyWOUOJDVKYMQHHJ-QGZVFWFLSA-N
XLogP4.44
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide?
The IUPAC name of N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide (CID 92771028) is N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide.
What is the SMILES notation for N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide?
The canonical SMILES for N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide is CC1(C)OC[C@@H](CNC(=O)c2cncn2-c2cccc(-c3ccccc3C(F)(F)F)c2)O1.
What is the InChIKey of N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide?
The InChIKey is WOUOJDVKYMQHHJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-22(2)31-13-17(32-22)11-28-21(30)20-12-27-14-29(20)16-7-5-6-15(10-16)18-8-3-4-9-19(18)23(24,25)26/h3-10,12,14,17H,11,13H2,1-2H3,(H,28,30)/t17-/m1/s1.
What are the key properties of N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide?
N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide has a molecular weight of 445.44 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[3-[2-(trifluoromethyl)phenyl]phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 92771028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).