N-[(3S)-3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-2-propan-2-ylpyrimidine-5-carboxamide

C27H27F4N5O3 — CID 46899223

About N-[(3S)-3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-2-propan-2-ylpyrimidine-5-carboxamide

N-[(3S)-3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-2-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 46899223) has the molecular formula C27H27F4N5O3 and a molecular weight of 545.54 g/mol. Its IUPAC name is N-[(3S)-3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-2-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-2-propan-2-ylpyrimidine-5-carboxamide
• PubChem CID: 46899223
• Molecular Formula: C27H27F4N5O3
• Molecular Weight: 545.54 g/mol
• Exact Mass: 545.21
• IUPAC Name: N-[(3S)-3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-2-propan-2-ylpyrimidine-5-carboxamide
• SMILES: CC(C)c1ncc(C(=O)N[C@@]2(C(=O)NCc3ccc(Nc4ccc(F)cc4C(F)(F)F)cc3)CCOC2)cn1
• InChI: InChI=1S/C27H27F4N5O3/c1-16(2)23-32-13-18(14-33-23)24(37)36-26(9-10-39-15-26)25(38)34-12-17-3-6-20(7-4-17)35-22-8-5-19(28)11-21(22)27(29,30)31/h3-8,11,13-14,16,35H,9-10,12,15H2,1-2H3,(H,34,38)(H,36,37)/t26-/m0/s1
• InChIKey: PEPHGZPGQVMYHS-SANMLTNESA-N
• XLogP: 4.71
• TPSA: 105.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.54
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-2-propan-2-ylpyrimidine-5-carboxamide?

The IUPAC name of N-[(3S)-3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-2-propan-2-ylpyrimidine-5-carboxamide (CID 46899223) is N-[(3S)-3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-2-propan-2-ylpyrimidine-5-carboxamide.

What is the SMILES notation for N-[(3S)-3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-2-propan-2-ylpyrimidine-5-carboxamide?

The canonical SMILES for N-[(3S)-3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-2-propan-2-ylpyrimidine-5-carboxamide is CC(C)c1ncc(C(=O)N[C@@]2(C(=O)NCc3ccc(Nc4ccc(F)cc4C(F)(F)F)cc3)CCOC2)cn1.

What is the InChIKey of N-[(3S)-3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-2-propan-2-ylpyrimidine-5-carboxamide?

The InChIKey is PEPHGZPGQVMYHS-SANMLTNESA-N. The full InChI is InChI=1S/C27H27F4N5O3/c1-16(2)23-32-13-18(14-33-23)24(37)36-26(9-10-39-15-26)25(38)34-12-17-3-6-20(7-4-17)35-22-8-5-19(28)11-21(22)27(29,30)31/h3-8,11,13-14,16,35H,9-10,12,15H2,1-2H3,(H,34,38)(H,36,37)/t26-/m0/s1.

What are the key properties of N-[(3S)-3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-2-propan-2-ylpyrimidine-5-carboxamide?

N-[(3S)-3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-2-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 545.54 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-2-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 46899223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).