3-(fluoromethyl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide

C36H42FN5O4 — CID 68671674

About 3-(fluoromethyl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide

3-(fluoromethyl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 68671674) has the molecular formula C36H42FN5O4 and a molecular weight of 627.76 g/mol. Its IUPAC name is 3-(fluoromethyl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

• Compound Name: 3-(fluoromethyl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• PubChem CID: 68671674
• Molecular Formula: C36H42FN5O4
• Molecular Weight: 627.76 g/mol
• Exact Mass: 627.32
• IUPAC Name: 3-(fluoromethyl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• SMILES: Cc1coc(C2CCCN2C(=O)c2cc(CF)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cncc(C(C)C)c3)c2)n1
• InChI: InChI=1S/C36H42FN5O4/c1-23(2)30-14-27(18-38-20-30)19-39-21-33(43)31(15-25-8-5-4-6-9-25)41-34(44)28-12-26(17-37)13-29(16-28)36(45)42-11-7-10-32(42)35-40-24(3)22-46-35/h4-6,8-9,12-14,16,18,20,22-23,31-33,39,43H,7,10-11,15,17,19,21H2,1-3H3,(H,41,44)/t31-,32?,33+/m0/s1
• InChIKey: JNVHSHGQACPPJW-LJTKZVQESA-N
• XLogP: 5.44
• TPSA: 120.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.76
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The IUPAC name of 3-(fluoromethyl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide (CID 68671674) is 3-(fluoromethyl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

What is the SMILES notation for 3-(fluoromethyl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The canonical SMILES for 3-(fluoromethyl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide is Cc1coc(C2CCCN2C(=O)c2cc(CF)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cncc(C(C)C)c3)c2)n1.

What is the InChIKey of 3-(fluoromethyl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

The InChIKey is JNVHSHGQACPPJW-LJTKZVQESA-N. The full InChI is InChI=1S/C36H42FN5O4/c1-23(2)30-14-27(18-38-20-30)19-39-21-33(43)31(15-25-8-5-4-6-9-25)41-34(44)28-12-26(17-37)13-29(16-28)36(45)42-11-7-10-32(42)35-40-24(3)22-46-35/h4-6,8-9,12-14,16,18,20,22-23,31-33,39,43H,7,10-11,15,17,19,21H2,1-3H3,(H,41,44)/t31-,32?,33+/m0/s1.

What are the key properties of 3-(fluoromethyl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide?

3-(fluoromethyl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 627.76 g/mol, XLogP of 5.44, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(fluoromethyl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(5-propan-2-yl-3-pyridinyl)methylamino]butan-2-yl]-5-[2-(4-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 68671674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).