3-(fluoromethyl)-N-[3-hydroxy-4-phenyl-4-[[5-(trifluoromethyl)-3-pyridinyl]methylamino]butan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

C34H35F4N5O3S — CID 91264372

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

3-(fluoromethyl)-N-[3-hydroxy-4-phenyl-4-[[5-(trifluoromethyl)-3-pyridinyl]methylamino]butan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 91264372) has the molecular formula C34H35F4N5O3S and a molecular weight of 669.75 g/mol. Its IUPAC name is 3-(fluoromethyl)-N-[3-hydroxy-4-phenyl-4-[[5-(trifluoromethyl)-3-pyridinyl]methylamino]butan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

• Compound Name: 3-(fluoromethyl)-N-[3-hydroxy-4-phenyl-4-[[5-(trifluoromethyl)-3-pyridinyl]methylamino]butan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• PubChem CID: 91264372
• Molecular Formula: C34H35F4N5O3S
• Molecular Weight: 669.75 g/mol
• Exact Mass: 669.24
• IUPAC Name: 3-(fluoromethyl)-N-[3-hydroxy-4-phenyl-4-[[5-(trifluoromethyl)-3-pyridinyl]methylamino]butan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
• SMILES: Cc1csc(C2CCCN2C(=O)c2cc(CF)cc(C(=O)NC(C)C(O)C(NCc3cncc(C(F)(F)F)c3)c3ccccc3)c2)n1
• InChI: InChI=1S/C34H35F4N5O3S/c1-20-19-47-32(41-20)28-9-6-10-43(28)33(46)26-12-22(15-35)11-25(14-26)31(45)42-21(2)30(44)29(24-7-4-3-5-8-24)40-17-23-13-27(18-39-16-23)34(36,37)38/h3-5,7-8,11-14,16,18-19,21,28-30,40,44H,6,9-10,15,17H2,1-2H3,(H,42,45)
• InChIKey: KUMDKSTXMDGPAP-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 107.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.75
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(fluoromethyl)-N-[3-hydroxy-4-phenyl-4-[[5-(trifluoromethyl)-3-pyridinyl]methylamino]butan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide (CID 91264372) is 3-(fluoromethyl)-N-[3-hydroxy-4-phenyl-4-[[5-(trifluoromethyl)-3-pyridinyl]methylamino]butan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide.

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

The canonical SMILES for 3-(fluoromethyl)-N-[3-hydroxy-4-phenyl-4-[[5-(trifluoromethyl)-3-pyridinyl]methylamino]butan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is Cc1csc(C2CCCN2C(=O)c2cc(CF)cc(C(=O)NC(C)C(O)C(NCc3cncc(C(F)(F)F)c3)c3ccccc3)c2)n1.

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

The InChIKey is KUMDKSTXMDGPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F4N5O3S/c1-20-19-47-32(41-20)28-9-6-10-43(28)33(46)26-12-22(15-35)11-25(14-26)31(45)42-21(2)30(44)29(24-7-4-3-5-8-24)40-17-23-13-27(18-39-16-23)34(36,37)38/h3-5,7-8,11-14,16,18-19,21,28-30,40,44H,6,9-10,15,17H2,1-2H3,(H,42,45).

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

3-(fluoromethyl)-N-[3-hydroxy-4-phenyl-4-[[5-(trifluoromethyl)-3-pyridinyl]methylamino]butan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 669.75 g/mol, XLogP of 6.32, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(fluoromethyl)-N-[3-hydroxy-4-phenyl-4-[[5-(trifluoromethyl)-3-pyridinyl]methylamino]butan-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 91264372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).