2-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-N-[[2-(difluoromethoxy)phenyl]methyl]-N-[2-(methylamino)-2-oxoethyl]-1H-imidazole-5-carboxamide

C24H29F2N5O4 — CID 162646223

IUPAC2-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-N-[[2-(difluoromethoxy)phenyl]methyl]-N-[2-(methylamino)-2-oxoethyl]-1H-imidazole-5-carboxamide
SMILESCNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c1cnc(C(=O)N2CC3CCCCC3C2)[nH]1
InChIInChI=1S/C24H29F2N5O4/c1-27-20(32)14-31(13-17-8-4-5-9-19(17)35-24(25)26)22(33)18-10-28-21(29-18)23(34)30-11-15-6-2-3-7-16(15)12-30/h4-5,8-10,15-16,24H,2-3,6-7,11-14H2,1H3,(H,27,32)(H,28,29)
InChIKeyNIHPWKGBIKTWGP-UHFFFAOYSA-N
MW489.52 g/mol
LogP2.66
Rot. Bonds8

About 2-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-N-[[2-(difluoromethoxy)phenyl]methyl]-N-[2-(methylamino)-2-oxoethyl]-1H-imidazole-5-carboxamide

2-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-N-[[2-(difluoromethoxy)phenyl]methyl]-N-[2-(methylamino)-2-oxoethyl]-1H-imidazole-5-carboxamide (PubChem CID 162646223) has the molecular formula C24H29F2N5O4 and a molecular weight of 489.52 g/mol. Its IUPAC name is 2-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-N-[[2-(difluoromethoxy)phenyl]methyl]-N-[2-(methylamino)-2-oxoethyl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound Name2-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-N-[[2-(difluoromethoxy)phenyl]methyl]-N-[2-(methylamino)-2-oxoethyl]-1H-imidazole-5-carboxamide
PubChem CID162646223
Molecular FormulaC24H29F2N5O4
Molecular Weight489.52 g/mol
Exact Mass489.22
IUPAC Name2-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-N-[[2-(difluoromethoxy)phenyl]methyl]-N-[2-(methylamino)-2-oxoethyl]-1H-imidazole-5-carboxamide
SMILESCNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c1cnc(C(=O)N2CC3CCCCC3C2)[nH]1
InChIInChI=1S/C24H29F2N5O4/c1-27-20(32)14-31(13-17-8-4-5-9-19(17)35-24(25)26)22(33)18-10-28-21(29-18)23(34)30-11-15-6-2-3-7-16(15)12-30/h4-5,8-10,15-16,24H,2-3,6-7,11-14H2,1H3,(H,27,32)(H,28,29)
InChIKeyNIHPWKGBIKTWGP-UHFFFAOYSA-N
XLogP2.66
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-N-[[2-(difluoromethoxy)phenyl]methyl]-N-[2-(methylamino)-2-oxoethyl]-1H-imidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-N-[[2-(difluoromethoxy)phenyl]methyl]-N-[2-(methylamino)-2-oxoethyl]-1H-imidazole-5-carboxamide?
The IUPAC name of 2-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-N-[[2-(difluoromethoxy)phenyl]methyl]-N-[2-(methylamino)-2-oxoethyl]-1H-imidazole-5-carboxamide (CID 162646223) is 2-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-N-[[2-(difluoromethoxy)phenyl]methyl]-N-[2-(methylamino)-2-oxoethyl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for 2-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-N-[[2-(difluoromethoxy)phenyl]methyl]-N-[2-(methylamino)-2-oxoethyl]-1H-imidazole-5-carboxamide?
The canonical SMILES for 2-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-N-[[2-(difluoromethoxy)phenyl]methyl]-N-[2-(methylamino)-2-oxoethyl]-1H-imidazole-5-carboxamide is CNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c1cnc(C(=O)N2CC3CCCCC3C2)[nH]1.
What is the InChIKey of 2-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-N-[[2-(difluoromethoxy)phenyl]methyl]-N-[2-(methylamino)-2-oxoethyl]-1H-imidazole-5-carboxamide?
The InChIKey is NIHPWKGBIKTWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N5O4/c1-27-20(32)14-31(13-17-8-4-5-9-19(17)35-24(25)26)22(33)18-10-28-21(29-18)23(34)30-11-15-6-2-3-7-16(15)12-30/h4-5,8-10,15-16,24H,2-3,6-7,11-14H2,1H3,(H,27,32)(H,28,29).
What are the key properties of 2-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-N-[[2-(difluoromethoxy)phenyl]methyl]-N-[2-(methylamino)-2-oxoethyl]-1H-imidazole-5-carboxamide?
2-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-N-[[2-(difluoromethoxy)phenyl]methyl]-N-[2-(methylamino)-2-oxoethyl]-1H-imidazole-5-carboxamide has a molecular weight of 489.52 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-N-[[2-(difluoromethoxy)phenyl]methyl]-N-[2-(methylamino)-2-oxoethyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 162646223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).