N-[2-[[(3R)-3-[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C25H30F3N5O3 — CID 69398266

About N-[2-[[(3R)-3-[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3R)-3-[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 69398266) has the molecular formula C25H30F3N5O3 and a molecular weight of 505.54 g/mol. Its IUPAC name is N-[2-[[(3R)-3-[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[(3R)-3-[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 69398266
• Molecular Formula: C25H30F3N5O3
• Molecular Weight: 505.54 g/mol
• Exact Mass: 505.23
• IUPAC Name: N-[2-[[(3R)-3-[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
• SMILES: COc1ccc(N2CCC([C@]3(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)CCNC3)CC2)cn1
• InChI: InChI=1S/C25H30F3N5O3/c1-36-22-6-5-20(14-30-22)33-11-7-18(8-12-33)24(9-10-29-16-24)32-21(34)15-31-23(35)17-3-2-4-19(13-17)25(26,27)28/h2-6,13-14,18,29H,7-12,15-16H2,1H3,(H,31,35)(H,32,34)/t24-/m0/s1
• InChIKey: FWHRBJFNDHJGQG-DEOSSOPVSA-N
• XLogP: 2.60
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.54
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-3-[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[(3R)-3-[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 69398266) is N-[2-[[(3R)-3-[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[(3R)-3-[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[(3R)-3-[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is COc1ccc(N2CCC([C@]3(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)CCNC3)CC2)cn1.

What is the InChIKey of N-[2-[[(3R)-3-[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is FWHRBJFNDHJGQG-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H30F3N5O3/c1-36-22-6-5-20(14-30-22)33-11-7-18(8-12-33)24(9-10-29-16-24)32-21(34)15-31-23(35)17-3-2-4-19(13-17)25(26,27)28/h2-6,13-14,18,29H,7-12,15-16H2,1H3,(H,31,35)(H,32,34)/t24-/m0/s1.

What are the key properties of N-[2-[[(3R)-3-[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?

N-[2-[[(3R)-3-[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 505.54 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(3R)-3-[1-(6-methoxy-3-pyridinyl)piperidin-4-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 69398266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).