N-(4-aminocyclohexyl)-1-(3,5-difluorobenzoyl)-3-[2-(4-methoxyphenyl)acetyl]-1,3-diazinane-2-carboxamide

C27H32F2N4O4 — CID 23761700

IUPACN-(4-aminocyclohexyl)-1-(3,5-difluorobenzoyl)-3-[2-(4-methoxyphenyl)acetyl]-1,3-diazinane-2-carboxamide
SMILESCOc1ccc(CC(=O)N2CCCN(C(=O)c3cc(F)cc(F)c3)C2C(=O)NC2CCC(N)CC2)cc1
InChIInChI=1S/C27H32F2N4O4/c1-37-23-9-3-17(4-10-23)13-24(34)32-11-2-12-33(27(36)18-14-19(28)16-20(29)15-18)26(32)25(35)31-22-7-5-21(30)6-8-22/h3-4,9-10,14-16,21-22,26H,2,5-8,11-13,30H2,1H3,(H,31,35)
InChIKeyRMOIFWQHNWMZOU-UHFFFAOYSA-N
MW514.57 g/mol
LogP2.60
Rot. Bonds6

About N-(4-aminocyclohexyl)-1-(3,5-difluorobenzoyl)-3-[2-(4-methoxyphenyl)acetyl]-1,3-diazinane-2-carboxamide

N-(4-aminocyclohexyl)-1-(3,5-difluorobenzoyl)-3-[2-(4-methoxyphenyl)acetyl]-1,3-diazinane-2-carboxamide (PubChem CID 23761700) has the molecular formula C27H32F2N4O4 and a molecular weight of 514.57 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-1-(3,5-difluorobenzoyl)-3-[2-(4-methoxyphenyl)acetyl]-1,3-diazinane-2-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-1-(3,5-difluorobenzoyl)-3-[2-(4-methoxyphenyl)acetyl]-1,3-diazinane-2-carboxamide
PubChem CID23761700
Molecular FormulaC27H32F2N4O4
Molecular Weight514.57 g/mol
Exact Mass514.24
IUPAC NameN-(4-aminocyclohexyl)-1-(3,5-difluorobenzoyl)-3-[2-(4-methoxyphenyl)acetyl]-1,3-diazinane-2-carboxamide
SMILESCOc1ccc(CC(=O)N2CCCN(C(=O)c3cc(F)cc(F)c3)C2C(=O)NC2CCC(N)CC2)cc1
InChIInChI=1S/C27H32F2N4O4/c1-37-23-9-3-17(4-10-23)13-24(34)32-11-2-12-33(27(36)18-14-19(28)16-20(29)15-18)26(32)25(35)31-22-7-5-21(30)6-8-22/h3-4,9-10,14-16,21-22,26H,2,5-8,11-13,30H2,1H3,(H,31,35)
InChIKeyRMOIFWQHNWMZOU-UHFFFAOYSA-N
XLogP2.60
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-aminocyclohexyl)-1-(3,4-dichlorophenyl)sulfonyl-3-[2-(4-methoxyphenyl)acetyl]-1,3-diazinane-2-carboxamide
CID 23823527
2-N-(4-aminocyclohexyl)-3-[2-(4-methoxyphenyl)acetyl]-1-N-(3-methylphenyl)imidazolidine-1,2-dicarboxamide
CID 23771261
2-N-(4-aminocyclohexyl)-3-(3,5-difluorobenzoyl)-1-N-ethylimidazolidine-1,2-dicarboxamide
CID 23791308
N-(4-aminocyclohexyl)-1-(cyclopropanecarbonyl)-3-(3,5-difluorobenzoyl)imidazolidine-2-carboxamide
CID 23912600
N-(4-aminocyclohexyl)-1-(3-methoxybenzoyl)-3-methylsulfonyl-1,3-diazinane-2-carboxamide
CID 23769733
N-(4-aminocyclohexyl)-1-(3-methylbenzoyl)-3-(3-phenylpropanoyl)-1,3-diazinane-2-carboxamide
CID 23883208
N-(4-aminocyclohexyl)-1-benzoyl-3-(3-fluorobenzoyl)imidazolidine-2-carboxamide
CID 23937280
2-N-(4-aminocyclohexyl)-3-(3,4-dimethylbenzoyl)-1-N-(4-methoxyphenyl)imidazolidine-1,2-dicarboxamide
CID 23876492
N-(4-aminocyclohexyl)-1-(3-methoxybenzoyl)-3-propylsulfonylimidazolidine-2-carboxamide
CID 23821148
N-(4-aminocyclohexyl)-1-[2-(4-chlorophenoxy)acetyl]-3-(3,4-dichlorobenzoyl)imidazolidine-2-carboxamide
CID 23990040
2-(4-methoxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 51095038
2-N-(4-aminocyclohexyl)-3-[2-(4-chlorophenoxy)acetyl]-1-N-(4-methoxyphenyl)imidazolidine-1,2-dicarboxamide
CID 23993327

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-1-(3,5-difluorobenzoyl)-3-[2-(4-methoxyphenyl)acetyl]-1,3-diazinane-2-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-1-(3,5-difluorobenzoyl)-3-[2-(4-methoxyphenyl)acetyl]-1,3-diazinane-2-carboxamide (CID 23761700) is N-(4-aminocyclohexyl)-1-(3,5-difluorobenzoyl)-3-[2-(4-methoxyphenyl)acetyl]-1,3-diazinane-2-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-1-(3,5-difluorobenzoyl)-3-[2-(4-methoxyphenyl)acetyl]-1,3-diazinane-2-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-1-(3,5-difluorobenzoyl)-3-[2-(4-methoxyphenyl)acetyl]-1,3-diazinane-2-carboxamide is COc1ccc(CC(=O)N2CCCN(C(=O)c3cc(F)cc(F)c3)C2C(=O)NC2CCC(N)CC2)cc1.
What is the InChIKey of N-(4-aminocyclohexyl)-1-(3,5-difluorobenzoyl)-3-[2-(4-methoxyphenyl)acetyl]-1,3-diazinane-2-carboxamide?
The InChIKey is RMOIFWQHNWMZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N4O4/c1-37-23-9-3-17(4-10-23)13-24(34)32-11-2-12-33(27(36)18-14-19(28)16-20(29)15-18)26(32)25(35)31-22-7-5-21(30)6-8-22/h3-4,9-10,14-16,21-22,26H,2,5-8,11-13,30H2,1H3,(H,31,35).
What are the key properties of N-(4-aminocyclohexyl)-1-(3,5-difluorobenzoyl)-3-[2-(4-methoxyphenyl)acetyl]-1,3-diazinane-2-carboxamide?
N-(4-aminocyclohexyl)-1-(3,5-difluorobenzoyl)-3-[2-(4-methoxyphenyl)acetyl]-1,3-diazinane-2-carboxamide has a molecular weight of 514.57 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-1-(3,5-difluorobenzoyl)-3-[2-(4-methoxyphenyl)acetyl]-1,3-diazinane-2-carboxamide is sourced from PubChem (CID 23761700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).