[5-[(3S)-3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-hydroxy-3-methoxypropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamic acid

C23H25F3N4O6S — CID 90044776

About [5-[(3S)-3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-hydroxy-3-methoxypropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamic acid

[5-[(3S)-3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-hydroxy-3-methoxypropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamic acid (PubChem CID 90044776) has the molecular formula C23H25F3N4O6S and a molecular weight of 542.54 g/mol. Its IUPAC name is [5-[(3S)-3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-hydroxy-3-methoxypropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamic acid.

Molecular Properties

• Compound Name: [5-[(3S)-3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-hydroxy-3-methoxypropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamic acid
• PubChem CID: 90044776
• Molecular Formula: C23H25F3N4O6S
• Molecular Weight: 542.54 g/mol
• Exact Mass: 542.14
• IUPAC Name: [5-[(3S)-3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-hydroxy-3-methoxypropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamic acid
• SMILES: CC#C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)O)nc2)CCN1c1ccc(C(O)(COC)C(F)(F)F)cc1
• InChI: InChI=1S/C23H25F3N4O6S/c1-3-4-18-14-29(37(34,35)19-9-10-20(27-13-19)28-21(31)32)11-12-30(18)17-7-5-16(6-8-17)22(33,15-36-2)23(24,25)26/h5-10,13,18,33H,11-12,14-15H2,1-2H3,(H,27,28)(H,31,32)/t18-,22?/m0/s1
• InChIKey: LAYMSSQZAYOQKG-HXBUSHRASA-N
• XLogP: 2.47
• TPSA: 132.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.54
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[(3S)-3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-hydroxy-3-methoxypropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamic acid?

The IUPAC name of [5-[(3S)-3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-hydroxy-3-methoxypropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamic acid (CID 90044776) is [5-[(3S)-3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-hydroxy-3-methoxypropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamic acid.

What is the SMILES notation for [5-[(3S)-3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-hydroxy-3-methoxypropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamic acid?

The canonical SMILES for [5-[(3S)-3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-hydroxy-3-methoxypropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamic acid is CC#C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)O)nc2)CCN1c1ccc(C(O)(COC)C(F)(F)F)cc1.

What is the InChIKey of [5-[(3S)-3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-hydroxy-3-methoxypropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamic acid?

The InChIKey is LAYMSSQZAYOQKG-HXBUSHRASA-N. The full InChI is InChI=1S/C23H25F3N4O6S/c1-3-4-18-14-29(37(34,35)19-9-10-20(27-13-19)28-21(31)32)11-12-30(18)17-7-5-16(6-8-17)22(33,15-36-2)23(24,25)26/h5-10,13,18,33H,11-12,14-15H2,1-2H3,(H,27,28)(H,31,32)/t18-,22?/m0/s1.

What are the key properties of [5-[(3S)-3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-hydroxy-3-methoxypropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamic acid?

[5-[(3S)-3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-hydroxy-3-methoxypropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamic acid has a molecular weight of 542.54 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(3S)-3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-hydroxy-3-methoxypropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamic acid is sourced from PubChem (CID 90044776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).