3-[6-[1-hydroxy-4-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-3-pyridinyl]benzamide

C32H34F3N5O4 — CID 66787773

About 3-[6-[1-hydroxy-4-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-3-pyridinyl]benzamide

3-[6-[1-hydroxy-4-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-3-pyridinyl]benzamide (PubChem CID 66787773) has the molecular formula C32H34F3N5O4 and a molecular weight of 609.65 g/mol. Its IUPAC name is 3-[6-[1-hydroxy-4-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-[6-[1-hydroxy-4-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-3-pyridinyl]benzamide
• PubChem CID: 66787773
• Molecular Formula: C32H34F3N5O4
• Molecular Weight: 609.65 g/mol
• Exact Mass: 609.26
• IUPAC Name: 3-[6-[1-hydroxy-4-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-3-pyridinyl]benzamide
• SMILES: NC(=O)c1cccc(-c2ccc(C3(O)CCC(N4CC[C@@H](NC(=O)CNC(=O)c5cccc(C(F)(F)F)c5)C4)CC3)nc2)c1
• InChI: InChI=1S/C32H34F3N5O4/c33-32(34,35)24-6-2-5-22(16-24)30(43)38-18-28(41)39-25-11-14-40(19-25)26-9-12-31(44,13-10-26)27-8-7-23(17-37-27)20-3-1-4-21(15-20)29(36)42/h1-8,15-17,25-26,44H,9-14,18-19H2,(H2,36,42)(H,38,43)(H,39,41)/t25-,26?,31?/m1/s1
• InChIKey: CKWBIFUZXHADEJ-ANTXIRGESA-N
• XLogP: 3.62
• TPSA: 137.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.65
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-hydroxy-4-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-3-pyridinyl]benzamide?

The IUPAC name of 3-[6-[1-hydroxy-4-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-3-pyridinyl]benzamide (CID 66787773) is 3-[6-[1-hydroxy-4-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-3-pyridinyl]benzamide.

What is the SMILES notation for 3-[6-[1-hydroxy-4-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-3-pyridinyl]benzamide?

The canonical SMILES for 3-[6-[1-hydroxy-4-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-3-pyridinyl]benzamide is NC(=O)c1cccc(-c2ccc(C3(O)CCC(N4CC[C@@H](NC(=O)CNC(=O)c5cccc(C(F)(F)F)c5)C4)CC3)nc2)c1.

What is the InChIKey of 3-[6-[1-hydroxy-4-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-3-pyridinyl]benzamide?

The InChIKey is CKWBIFUZXHADEJ-ANTXIRGESA-N. The full InChI is InChI=1S/C32H34F3N5O4/c33-32(34,35)24-6-2-5-22(16-24)30(43)38-18-28(41)39-25-11-14-40(19-25)26-9-12-31(44,13-10-26)27-8-7-23(17-37-27)20-3-1-4-21(15-20)29(36)42/h1-8,15-17,25-26,44H,9-14,18-19H2,(H2,36,42)(H,38,43)(H,39,41)/t25-,26?,31?/m1/s1.

What are the key properties of 3-[6-[1-hydroxy-4-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-3-pyridinyl]benzamide?

3-[6-[1-hydroxy-4-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-3-pyridinyl]benzamide has a molecular weight of 609.65 g/mol, XLogP of 3.62, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-hydroxy-4-[(3R)-3-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]cyclohexyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 66787773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).