N-[2-[[(3R)-1-[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C33H35F3N4O4 — CID 66787586

About N-[2-[[(3R)-1-[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3R)-1-[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 66787586) has the molecular formula C33H35F3N4O4 and a molecular weight of 608.66 g/mol. Its IUPAC name is N-[2-[[(3R)-1-[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(3R)-1-[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 66787586
• Molecular Formula: C33H35F3N4O4
• Molecular Weight: 608.66 g/mol
• Exact Mass: 608.26
• IUPAC Name: N-[2-[[(3R)-1-[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: CC(=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/C33H35F3N4O4/c1-21(41)22-4-2-5-23(16-22)25-8-9-29(37-18-25)32(44)13-10-28(11-14-32)40-15-12-27(20-40)39-30(42)19-38-31(43)24-6-3-7-26(17-24)33(34,35)36/h2-9,16-18,27-28,44H,10-15,19-20H2,1H3,(H,38,43)(H,39,42)/t27-,28?,32?/m1/s1
• InChIKey: XFBHCRHKUGNPCX-NGFHQYDQSA-N
• XLogP: 4.72
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.66
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-1-[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[(3R)-1-[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 66787586) is N-[2-[[(3R)-1-[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[(3R)-1-[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[(3R)-1-[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CC(=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 N-[2-[[(3R)-1-[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is XFBHCRHKUGNPCX-NGFHQYDQSA-N. The full InChI is InChI=1S/C33H35F3N4O4/c1-21(41)22-4-2-5-23(16-22)25-8-9-29(37-18-25)32(44)13-10-28(11-14-32)40-15-12-27(20-40)39-30(42)19-38-31(43)24-6-3-7-26(17-24)33(34,35)36/h2-9,16-18,27-28,44H,10-15,19-20H2,1H3,(H,38,43)(H,39,42)/t27-,28?,32?/m1/s1.

What are the key properties of N-[2-[[(3R)-1-[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[[(3R)-1-[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 608.66 g/mol, XLogP of 4.72, 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-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 66787586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).