2-[(3,4-dimethoxyphenyl)methyl]-6-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,3-diazinane-4-carboxamide

C24H26F3N3O4 — CID 139267934

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-6-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,3-diazinane-4-carboxamide
SMILESCOc1ccc(CC2NC(=O)CC(C(=O)NC3(c4ccc(C(F)(F)F)cc4)CC3)N2)cc1OC
InChIInChI=1S/C24H26F3N3O4/c1-33-18-8-3-14(11-19(18)34-2)12-20-28-17(13-21(31)29-20)22(32)30-23(9-10-23)15-4-6-16(7-5-15)24(25,26)27/h3-8,11,17,20,28H,9-10,12-13H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyQXINUFGOVKDDHP-UHFFFAOYSA-N
MW477.48 g/mol
LogP2.87
Rot. Bonds7

About 2-[(3,4-dimethoxyphenyl)methyl]-6-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,3-diazinane-4-carboxamide

2-[(3,4-dimethoxyphenyl)methyl]-6-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,3-diazinane-4-carboxamide (PubChem CID 139267934) has the molecular formula C24H26F3N3O4 and a molecular weight of 477.48 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-6-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-6-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,3-diazinane-4-carboxamide
PubChem CID139267934
Molecular FormulaC24H26F3N3O4
Molecular Weight477.48 g/mol
Exact Mass477.19
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-6-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,3-diazinane-4-carboxamide
SMILESCOc1ccc(CC2NC(=O)CC(C(=O)NC3(c4ccc(C(F)(F)F)cc4)CC3)N2)cc1OC
InChIInChI=1S/C24H26F3N3O4/c1-33-18-8-3-14(11-19(18)34-2)12-20-28-17(13-21(31)29-20)22(32)30-23(9-10-23)15-4-6-16(7-5-15)24(25,26)27/h3-8,11,17,20,28H,9-10,12-13H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyQXINUFGOVKDDHP-UHFFFAOYSA-N
XLogP2.87
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-6-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,3-diazinane-4-carboxamide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-6-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,3-diazinane-4-carboxamide (CID 139267934) is 2-[(3,4-dimethoxyphenyl)methyl]-6-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,3-diazinane-4-carboxamide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-6-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,3-diazinane-4-carboxamide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-6-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,3-diazinane-4-carboxamide is COc1ccc(CC2NC(=O)CC(C(=O)NC3(c4ccc(C(F)(F)F)cc4)CC3)N2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-6-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,3-diazinane-4-carboxamide?
The InChIKey is QXINUFGOVKDDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O4/c1-33-18-8-3-14(11-19(18)34-2)12-20-28-17(13-21(31)29-20)22(32)30-23(9-10-23)15-4-6-16(7-5-15)24(25,26)27/h3-8,11,17,20,28H,9-10,12-13H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-6-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,3-diazinane-4-carboxamide?
2-[(3,4-dimethoxyphenyl)methyl]-6-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,3-diazinane-4-carboxamide has a molecular weight of 477.48 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-6-oxo-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139267934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).