N-[(3S)-1-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolidin-3-yl]acetamide

C23H28F3N5O3S — CID 170267045

About N-[(3S)-1-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolidin-3-yl]acetamide

N-[(3S)-1-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolidin-3-yl]acetamide (PubChem CID 170267045) has the molecular formula C23H28F3N5O3S and a molecular weight of 511.57 g/mol. Its IUPAC name is N-[(3S)-1-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolidin-3-yl]acetamide
• PubChem CID: 170267045
• Molecular Formula: C23H28F3N5O3S
• Molecular Weight: 511.57 g/mol
• Exact Mass: 511.19
• IUPAC Name: N-[(3S)-1-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolidin-3-yl]acetamide
• SMILES: CC(=O)N[C@H]1CCN(c2ccc(S(=O)(=O)N3CCC(Nc4ccc(C(F)(F)F)cn4)CC3)cc2)C1
• InChI: InChI=1S/C23H28F3N5O3S/c1-16(32)28-19-8-11-30(15-19)20-3-5-21(6-4-20)35(33,34)31-12-9-18(10-13-31)29-22-7-2-17(14-27-22)23(24,25)26/h2-7,14,18-19H,8-13,15H2,1H3,(H,27,29)(H,28,32)/t19-/m0/s1
• InChIKey: WVESBMCELMENJA-IBGZPJMESA-N
• XLogP: 3.08
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.57
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolidin-3-yl]acetamide?

The IUPAC name of N-[(3S)-1-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolidin-3-yl]acetamide (CID 170267045) is N-[(3S)-1-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolidin-3-yl]acetamide.

What is the SMILES notation for N-[(3S)-1-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolidin-3-yl]acetamide?

The canonical SMILES for N-[(3S)-1-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolidin-3-yl]acetamide is CC(=O)N[C@H]1CCN(c2ccc(S(=O)(=O)N3CCC(Nc4ccc(C(F)(F)F)cn4)CC3)cc2)C1.

What is the InChIKey of N-[(3S)-1-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolidin-3-yl]acetamide?

The InChIKey is WVESBMCELMENJA-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28F3N5O3S/c1-16(32)28-19-8-11-30(15-19)20-3-5-21(6-4-20)35(33,34)31-12-9-18(10-13-31)29-22-7-2-17(14-27-22)23(24,25)26/h2-7,14,18-19H,8-13,15H2,1H3,(H,27,29)(H,28,32)/t19-/m0/s1.

What are the key properties of N-[(3S)-1-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolidin-3-yl]acetamide?

N-[(3S)-1-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolidin-3-yl]acetamide has a molecular weight of 511.57 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 170267045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).