N-[2-[[(3R)-1-[4-hydroxy-4-[4-(3-methylsulfonylphenyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C33H36F3N3O5S — CID 66788054

About N-[2-[[(3R)-1-[4-hydroxy-4-[4-(3-methylsulfonylphenyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3R)-1-[4-hydroxy-4-[4-(3-methylsulfonylphenyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 66788054) has the molecular formula C33H36F3N3O5S and a molecular weight of 643.73 g/mol. Its IUPAC name is N-[2-[[(3R)-1-[4-hydroxy-4-[4-(3-methylsulfonylphenyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(3R)-1-[4-hydroxy-4-[4-(3-methylsulfonylphenyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 66788054
• Molecular Formula: C33H36F3N3O5S
• Molecular Weight: 643.73 g/mol
• Exact Mass: 643.23
• IUPAC Name: N-[2-[[(3R)-1-[4-hydroxy-4-[4-(3-methylsulfonylphenyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: CS(=O)(=O)c1cccc(-c2ccc(C3(O)CCC(N4CC[C@@H](NC(=O)CNC(=O)c5cccc(C(F)(F)F)c5)C4)CC3)cc2)c1
• InChI: InChI=1S/C33H36F3N3O5S/c1-45(43,44)29-7-3-4-23(19-29)22-8-10-25(11-9-22)32(42)15-12-28(13-16-32)39-17-14-27(21-39)38-30(40)20-37-31(41)24-5-2-6-26(18-24)33(34,35)36/h2-11,18-19,27-28,42H,12-17,20-21H2,1H3,(H,37,41)(H,38,40)/t27-,28?,32?/m1/s1
• InChIKey: HEGYPUMKTHXNGZ-NGFHQYDQSA-N
• XLogP: 4.53
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.73
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-1-[4-hydroxy-4-[4-(3-methylsulfonylphenyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[(3R)-1-[4-hydroxy-4-[4-(3-methylsulfonylphenyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 66788054) is N-[2-[[(3R)-1-[4-hydroxy-4-[4-(3-methylsulfonylphenyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[(3R)-1-[4-hydroxy-4-[4-(3-methylsulfonylphenyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[(3R)-1-[4-hydroxy-4-[4-(3-methylsulfonylphenyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CS(=O)(=O)c1cccc(-c2ccc(C3(O)CCC(N4CC[C@@H](NC(=O)CNC(=O)c5cccc(C(F)(F)F)c5)C4)CC3)cc2)c1.

What is the InChIKey of N-[2-[[(3R)-1-[4-hydroxy-4-[4-(3-methylsulfonylphenyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is HEGYPUMKTHXNGZ-NGFHQYDQSA-N. The full InChI is InChI=1S/C33H36F3N3O5S/c1-45(43,44)29-7-3-4-23(19-29)22-8-10-25(11-9-22)32(42)15-12-28(13-16-32)39-17-14-27(21-39)38-30(40)20-37-31(41)24-5-2-6-26(18-24)33(34,35)36/h2-11,18-19,27-28,42H,12-17,20-21H2,1H3,(H,37,41)(H,38,40)/t27-,28?,32?/m1/s1.

What are the key properties of N-[2-[[(3R)-1-[4-hydroxy-4-[4-(3-methylsulfonylphenyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[[(3R)-1-[4-hydroxy-4-[4-(3-methylsulfonylphenyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 643.73 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(3R)-1-[4-hydroxy-4-[4-(3-methylsulfonylphenyl)phenyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 66788054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).