1-[3-[[2-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)piperidin-4-yl]amino]propyl]azepan-2-one

C24H40F3N7O — CID 164606338

IUPAC1-[3-[[2-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)piperidin-4-yl]amino]propyl]azepan-2-one
SMILESCc1nn(C2CCNCC2)cc1NC1CC(NCCCN2CCCCCC2=O)C(C(F)(F)F)CN1
InChIInChI=1S/C24H40F3N7O/c1-17-21(16-34(32-17)18-7-10-28-11-8-18)31-22-14-20(19(15-30-22)24(25,26)27)29-9-5-13-33-12-4-2-3-6-23(33)35/h16,18-20,22,28-31H,2-15H2,1H3
InChIKeyUUHOKHYIBSXKAU-UHFFFAOYSA-N
MW499.63 g/mol
LogP2.78
Rot. Bonds8

About 1-[3-[[2-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)piperidin-4-yl]amino]propyl]azepan-2-one

1-[3-[[2-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)piperidin-4-yl]amino]propyl]azepan-2-one (PubChem CID 164606338) has the molecular formula C24H40F3N7O and a molecular weight of 499.63 g/mol. Its IUPAC name is 1-[3-[[2-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)piperidin-4-yl]amino]propyl]azepan-2-one.

Molecular Properties

Compound Name1-[3-[[2-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)piperidin-4-yl]amino]propyl]azepan-2-one
PubChem CID164606338
Molecular FormulaC24H40F3N7O
Molecular Weight499.63 g/mol
Exact Mass499.32
IUPAC Name1-[3-[[2-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)piperidin-4-yl]amino]propyl]azepan-2-one
SMILESCc1nn(C2CCNCC2)cc1NC1CC(NCCCN2CCCCCC2=O)C(C(F)(F)F)CN1
InChIInChI=1S/C24H40F3N7O/c1-17-21(16-34(32-17)18-7-10-28-11-8-18)31-22-14-20(19(15-30-22)24(25,26)27)29-9-5-13-33-12-4-2-3-6-23(33)35/h16,18-20,22,28-31H,2-15H2,1H3
InChIKeyUUHOKHYIBSXKAU-UHFFFAOYSA-N
XLogP2.78
TPSA86.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)piperidin-4-yl]amino]propyl]azepan-2-one?
The IUPAC name of 1-[3-[[2-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)piperidin-4-yl]amino]propyl]azepan-2-one (CID 164606338) is 1-[3-[[2-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)piperidin-4-yl]amino]propyl]azepan-2-one.
What is the SMILES notation for 1-[3-[[2-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)piperidin-4-yl]amino]propyl]azepan-2-one?
The canonical SMILES for 1-[3-[[2-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)piperidin-4-yl]amino]propyl]azepan-2-one is Cc1nn(C2CCNCC2)cc1NC1CC(NCCCN2CCCCCC2=O)C(C(F)(F)F)CN1.
What is the InChIKey of 1-[3-[[2-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)piperidin-4-yl]amino]propyl]azepan-2-one?
The InChIKey is UUHOKHYIBSXKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40F3N7O/c1-17-21(16-34(32-17)18-7-10-28-11-8-18)31-22-14-20(19(15-30-22)24(25,26)27)29-9-5-13-33-12-4-2-3-6-23(33)35/h16,18-20,22,28-31H,2-15H2,1H3.
What are the key properties of 1-[3-[[2-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)piperidin-4-yl]amino]propyl]azepan-2-one?
1-[3-[[2-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)piperidin-4-yl]amino]propyl]azepan-2-one has a molecular weight of 499.63 g/mol, XLogP of 2.78, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-[(3-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)piperidin-4-yl]amino]propyl]azepan-2-one is sourced from PubChem (CID 164606338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).