N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-[(4-methoxyphenyl)methoxy]-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidine-4-carboxamide

C28H28F4N4O6 — CID 122505648

About N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-[(4-methoxyphenyl)methoxy]-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidine-4-carboxamide

N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-[(4-methoxyphenyl)methoxy]-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidine-4-carboxamide (PubChem CID 122505648) has the molecular formula C28H28F4N4O6 and a molecular weight of 592.55 g/mol. Its IUPAC name is N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-[(4-methoxyphenyl)methoxy]-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-[(4-methoxyphenyl)methoxy]-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidine-4-carboxamide
• PubChem CID: 122505648
• Molecular Formula: C28H28F4N4O6
• Molecular Weight: 592.55 g/mol
• Exact Mass: 592.19
• IUPAC Name: N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-[(4-methoxyphenyl)methoxy]-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidine-4-carboxamide
• SMILES: COC[C@@H](NC(=O)c1cc(OCc2ccc(OC)cc2)nc(N2CC3CC(C2)O3)n1)c1ccc(OC(F)(F)F)c(F)c1
• InChI: InChI=1S/C28H28F4N4O6/c1-38-15-23(17-5-8-24(21(29)9-17)42-28(30,31)32)33-26(37)22-11-25(40-14-16-3-6-18(39-2)7-4-16)35-27(34-22)36-12-19-10-20(13-36)41-19/h3-9,11,19-20,23H,10,12-15H2,1-2H3,(H,33,37)/t19?,20?,23-/m1/s1
• InChIKey: KMNVOVFZTGSFIT-YABDQXBESA-N
• XLogP: 4.20
• TPSA: 104.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.55
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-[(4-methoxyphenyl)methoxy]-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidine-4-carboxamide?

The IUPAC name of N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-[(4-methoxyphenyl)methoxy]-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidine-4-carboxamide (CID 122505648) is N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-[(4-methoxyphenyl)methoxy]-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidine-4-carboxamide.

What is the SMILES notation for N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-[(4-methoxyphenyl)methoxy]-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidine-4-carboxamide?

The canonical SMILES for N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-[(4-methoxyphenyl)methoxy]-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidine-4-carboxamide is COC[C@@H](NC(=O)c1cc(OCc2ccc(OC)cc2)nc(N2CC3CC(C2)O3)n1)c1ccc(OC(F)(F)F)c(F)c1.

What is the InChIKey of N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-[(4-methoxyphenyl)methoxy]-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidine-4-carboxamide?

The InChIKey is KMNVOVFZTGSFIT-YABDQXBESA-N. The full InChI is InChI=1S/C28H28F4N4O6/c1-38-15-23(17-5-8-24(21(29)9-17)42-28(30,31)32)33-26(37)22-11-25(40-14-16-3-6-18(39-2)7-4-16)35-27(34-22)36-12-19-10-20(13-36)41-19/h3-9,11,19-20,23H,10,12-15H2,1-2H3,(H,33,37)/t19?,20?,23-/m1/s1.

What are the key properties of N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-[(4-methoxyphenyl)methoxy]-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidine-4-carboxamide?

N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-[(4-methoxyphenyl)methoxy]-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidine-4-carboxamide has a molecular weight of 592.55 g/mol, XLogP of 4.20, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl]-6-[(4-methoxyphenyl)methoxy]-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 122505648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).