N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide

C24H27F4N3O4 — CID 139268396

IUPACN-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide
SMILESCOc1ccc(CC2NC(=O)CC(C(=O)N[C@@H](c3ccc(OC(F)(F)F)c(F)c3)C(C)C)N2)cc1
InChIInChI=1S/C24H27F4N3O4/c1-13(2)22(15-6-9-19(17(25)11-15)35-24(26,27)28)31-23(33)18-12-21(32)30-20(29-18)10-14-4-7-16(34-3)8-5-14/h4-9,11,13,18,20,22,29H,10,12H2,1-3H3,(H,30,32)(H,31,33)/t18?,20?,22-/m1/s1
InChIKeyWELRNHAALCZFNI-ZOGYUUGASA-N
MW497.49 g/mol
LogP3.59
Rot. Bonds8

About N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide

N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide (PubChem CID 139268396) has the molecular formula C24H27F4N3O4 and a molecular weight of 497.49 g/mol. Its IUPAC name is N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide
PubChem CID139268396
Molecular FormulaC24H27F4N3O4
Molecular Weight497.49 g/mol
Exact Mass497.19
IUPAC NameN-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide
SMILESCOc1ccc(CC2NC(=O)CC(C(=O)N[C@@H](c3ccc(OC(F)(F)F)c(F)c3)C(C)C)N2)cc1
InChIInChI=1S/C24H27F4N3O4/c1-13(2)22(15-6-9-19(17(25)11-15)35-24(26,27)28)31-23(33)18-12-21(32)30-20(29-18)10-14-4-7-16(34-3)8-5-14/h4-9,11,13,18,20,22,29H,10,12H2,1-3H3,(H,30,32)(H,31,33)/t18?,20?,22-/m1/s1
InChIKeyWELRNHAALCZFNI-ZOGYUUGASA-N
XLogP3.59
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.49
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide?
The IUPAC name of N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide (CID 139268396) is N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide?
The canonical SMILES for N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide is COc1ccc(CC2NC(=O)CC(C(=O)N[C@@H](c3ccc(OC(F)(F)F)c(F)c3)C(C)C)N2)cc1.
What is the InChIKey of N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide?
The InChIKey is WELRNHAALCZFNI-ZOGYUUGASA-N. The full InChI is InChI=1S/C24H27F4N3O4/c1-13(2)22(15-6-9-19(17(25)11-15)35-24(26,27)28)31-23(33)18-12-21(32)30-20(29-18)10-14-4-7-16(34-3)8-5-14/h4-9,11,13,18,20,22,29H,10,12H2,1-3H3,(H,30,32)(H,31,33)/t18?,20?,22-/m1/s1.
What are the key properties of N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide?
N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide has a molecular weight of 497.49 g/mol, XLogP of 3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).