1-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylsulfonylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one

C27H34F3N5O4S — CID 175591136

IUPAC1-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylsulfonylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one
SMILESO=C1CCCCN1CCCNc1cc(Nc2ccc(S(=O)(=O)C3CNCCO3)cc2C2CC2)ncc1C(F)(F)F
InChIInChI=1S/C27H34F3N5O4S/c28-27(29,30)21-16-33-24(15-23(21)32-9-3-12-35-11-2-1-4-25(35)36)34-22-8-7-19(14-20(22)18-5-6-18)40(37,38)26-17-31-10-13-39-26/h7-8,14-16,18,26,31H,1-6,9-13,17H2,(H2,32,33,34)
InChIKeyPLANZCOJVZEVJP-UHFFFAOYSA-N
MW581.66 g/mol
LogP4.26
Rot. Bonds10

About 1-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylsulfonylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one

1-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylsulfonylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one (PubChem CID 175591136) has the molecular formula C27H34F3N5O4S and a molecular weight of 581.66 g/mol. Its IUPAC name is 1-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylsulfonylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylsulfonylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one
PubChem CID175591136
Molecular FormulaC27H34F3N5O4S
Molecular Weight581.66 g/mol
Exact Mass581.23
IUPAC Name1-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylsulfonylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one
SMILESO=C1CCCCN1CCCNc1cc(Nc2ccc(S(=O)(=O)C3CNCCO3)cc2C2CC2)ncc1C(F)(F)F
InChIInChI=1S/C27H34F3N5O4S/c28-27(29,30)21-16-33-24(15-23(21)32-9-3-12-35-11-2-1-4-25(35)36)34-22-8-7-19(14-20(22)18-5-6-18)40(37,38)26-17-31-10-13-39-26/h7-8,14-16,18,26,31H,1-6,9-13,17H2,(H2,32,33,34)
InChIKeyPLANZCOJVZEVJP-UHFFFAOYSA-N
XLogP4.26
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.66
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylsulfonylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one?
The IUPAC name of 1-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylsulfonylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one (CID 175591136) is 1-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylsulfonylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one.
What is the SMILES notation for 1-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylsulfonylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one?
The canonical SMILES for 1-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylsulfonylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one is O=C1CCCCN1CCCNc1cc(Nc2ccc(S(=O)(=O)C3CNCCO3)cc2C2CC2)ncc1C(F)(F)F.
What is the InChIKey of 1-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylsulfonylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one?
The InChIKey is PLANZCOJVZEVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O4S/c28-27(29,30)21-16-33-24(15-23(21)32-9-3-12-35-11-2-1-4-25(35)36)34-22-8-7-19(14-20(22)18-5-6-18)40(37,38)26-17-31-10-13-39-26/h7-8,14-16,18,26,31H,1-6,9-13,17H2,(H2,32,33,34).
What are the key properties of 1-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylsulfonylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one?
1-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylsulfonylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one has a molecular weight of 581.66 g/mol, XLogP of 4.26, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylsulfonylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]propyl]piperidin-2-one is sourced from PubChem (CID 175591136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).