2-[5-[[2-(difluoromethoxy)phenyl]methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-1H-imidazole-2-carbonyl]-1,3-dihydroisoindole-5-carboxamide

C25H24F2N6O5 — CID 162652696

IUPAC2-[5-[[2-(difluoromethoxy)phenyl]methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-1H-imidazole-2-carbonyl]-1,3-dihydroisoindole-5-carboxamide
SMILESCNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c1cnc(C(=O)N2Cc3ccc(C(N)=O)cc3C2)[nH]1
InChIInChI=1S/C25H24F2N6O5/c1-29-20(34)13-33(11-16-4-2-3-5-19(16)38-25(26)27)23(36)18-9-30-22(31-18)24(37)32-10-15-7-6-14(21(28)35)8-17(15)12-32/h2-9,25H,10-13H2,1H3,(H2,28,35)(H,29,34)(H,30,31)
InChIKeyJTCXCSWNNQIPRO-UHFFFAOYSA-N
MW526.50 g/mol
LogP1.65
Rot. Bonds9

About 2-[5-[[2-(difluoromethoxy)phenyl]methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-1H-imidazole-2-carbonyl]-1,3-dihydroisoindole-5-carboxamide

2-[5-[[2-(difluoromethoxy)phenyl]methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-1H-imidazole-2-carbonyl]-1,3-dihydroisoindole-5-carboxamide (PubChem CID 162652696) has the molecular formula C25H24F2N6O5 and a molecular weight of 526.50 g/mol. Its IUPAC name is 2-[5-[[2-(difluoromethoxy)phenyl]methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-1H-imidazole-2-carbonyl]-1,3-dihydroisoindole-5-carboxamide.

Molecular Properties

Compound Name2-[5-[[2-(difluoromethoxy)phenyl]methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-1H-imidazole-2-carbonyl]-1,3-dihydroisoindole-5-carboxamide
PubChem CID162652696
Molecular FormulaC25H24F2N6O5
Molecular Weight526.50 g/mol
Exact Mass526.18
IUPAC Name2-[5-[[2-(difluoromethoxy)phenyl]methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-1H-imidazole-2-carbonyl]-1,3-dihydroisoindole-5-carboxamide
SMILESCNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c1cnc(C(=O)N2Cc3ccc(C(N)=O)cc3C2)[nH]1
InChIInChI=1S/C25H24F2N6O5/c1-29-20(34)13-33(11-16-4-2-3-5-19(16)38-25(26)27)23(36)18-9-30-22(31-18)24(37)32-10-15-7-6-14(21(28)35)8-17(15)12-32/h2-9,25H,10-13H2,1H3,(H2,28,35)(H,29,34)(H,30,31)
InChIKeyJTCXCSWNNQIPRO-UHFFFAOYSA-N
XLogP1.65
TPSA150.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.50
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-(difluoromethoxy)phenyl]methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-1H-imidazole-2-carbonyl]-1,3-dihydroisoindole-5-carboxamide?
The IUPAC name of 2-[5-[[2-(difluoromethoxy)phenyl]methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-1H-imidazole-2-carbonyl]-1,3-dihydroisoindole-5-carboxamide (CID 162652696) is 2-[5-[[2-(difluoromethoxy)phenyl]methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-1H-imidazole-2-carbonyl]-1,3-dihydroisoindole-5-carboxamide.
What is the SMILES notation for 2-[5-[[2-(difluoromethoxy)phenyl]methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-1H-imidazole-2-carbonyl]-1,3-dihydroisoindole-5-carboxamide?
The canonical SMILES for 2-[5-[[2-(difluoromethoxy)phenyl]methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-1H-imidazole-2-carbonyl]-1,3-dihydroisoindole-5-carboxamide is CNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c1cnc(C(=O)N2Cc3ccc(C(N)=O)cc3C2)[nH]1.
What is the InChIKey of 2-[5-[[2-(difluoromethoxy)phenyl]methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-1H-imidazole-2-carbonyl]-1,3-dihydroisoindole-5-carboxamide?
The InChIKey is JTCXCSWNNQIPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O5/c1-29-20(34)13-33(11-16-4-2-3-5-19(16)38-25(26)27)23(36)18-9-30-22(31-18)24(37)32-10-15-7-6-14(21(28)35)8-17(15)12-32/h2-9,25H,10-13H2,1H3,(H2,28,35)(H,29,34)(H,30,31).
What are the key properties of 2-[5-[[2-(difluoromethoxy)phenyl]methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-1H-imidazole-2-carbonyl]-1,3-dihydroisoindole-5-carboxamide?
2-[5-[[2-(difluoromethoxy)phenyl]methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-1H-imidazole-2-carbonyl]-1,3-dihydroisoindole-5-carboxamide has a molecular weight of 526.50 g/mol, XLogP of 1.65, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-(difluoromethoxy)phenyl]methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-1H-imidazole-2-carbonyl]-1,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 162652696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).