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

C25H30F3N3O4 — CID 139268390

IUPACN-[(1R)-2,2-dimethyl-1-[4-(trifluoromethoxy)phenyl]propyl]-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)cc3)C(C)(C)C)N2)cc1
InChIInChI=1S/C25H30F3N3O4/c1-24(2,3)22(16-7-11-18(12-8-16)35-25(26,27)28)31-23(33)19-14-21(32)30-20(29-19)13-15-5-9-17(34-4)10-6-15/h5-12,19-20,22,29H,13-14H2,1-4H3,(H,30,32)(H,31,33)/t19?,20?,22-/m0/s1
InChIKeyNKSMXDLVQONLJH-AOMIVXANSA-N
MW493.53 g/mol
LogP3.84
Rot. Bonds7

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

N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethoxy)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide (PubChem CID 139268390) has the molecular formula C25H30F3N3O4 and a molecular weight of 493.53 g/mol. Its IUPAC name is N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethoxy)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2,2-dimethyl-1-[4-(trifluoromethoxy)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide
PubChem CID139268390
Molecular FormulaC25H30F3N3O4
Molecular Weight493.53 g/mol
Exact Mass493.22
IUPAC NameN-[(1R)-2,2-dimethyl-1-[4-(trifluoromethoxy)phenyl]propyl]-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)cc3)C(C)(C)C)N2)cc1
InChIInChI=1S/C25H30F3N3O4/c1-24(2,3)22(16-7-11-18(12-8-16)35-25(26,27)28)31-23(33)19-14-21(32)30-20(29-19)13-15-5-9-17(34-4)10-6-15/h5-12,19-20,22,29H,13-14H2,1-4H3,(H,30,32)(H,31,33)/t19?,20?,22-/m0/s1
InChIKeyNKSMXDLVQONLJH-AOMIVXANSA-N
XLogP3.84
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethoxy)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide?
The IUPAC name of N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethoxy)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide (CID 139268390) is N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethoxy)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide.
What is the SMILES notation for N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethoxy)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide?
The canonical SMILES for N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethoxy)phenyl]propyl]-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)cc3)C(C)(C)C)N2)cc1.
What is the InChIKey of N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethoxy)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide?
The InChIKey is NKSMXDLVQONLJH-AOMIVXANSA-N. The full InChI is InChI=1S/C25H30F3N3O4/c1-24(2,3)22(16-7-11-18(12-8-16)35-25(26,27)28)31-23(33)19-14-21(32)30-20(29-19)13-15-5-9-17(34-4)10-6-15/h5-12,19-20,22,29H,13-14H2,1-4H3,(H,30,32)(H,31,33)/t19?,20?,22-/m0/s1.
What are the key properties of N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethoxy)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide?
N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethoxy)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide has a molecular weight of 493.53 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethoxy)phenyl]propyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).