1-[3-methyl-2-[(5-methylcyclohepta-1,3,6-triene-1-carbonyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)piperidine-2-carboxamide

C26H36F3N3O4 — CID 143254234

IUPAC1-[3-methyl-2-[(5-methylcyclohepta-1,3,6-triene-1-carbonyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)piperidine-2-carboxamide
SMILESCC1C=CC=C(C(=O)NC(C(=O)N2CCCCC2C(=O)NC(C(=O)C(F)(F)F)C(C)C)C(C)C)C=C1
InChIInChI=1S/C26H36F3N3O4/c1-15(2)20(22(33)26(27,28)29)30-24(35)19-11-6-7-14-32(19)25(36)21(16(3)4)31-23(34)18-10-8-9-17(5)12-13-18/h8-10,12-13,15-17,19-21H,6-7,11,14H2,1-5H3,(H,30,35)(H,31,34)
InChIKeyZXLNWYFRNDCQEE-UHFFFAOYSA-N
MW511.59 g/mol
LogP3.47
Rot. Bonds8

About 1-[3-methyl-2-[(5-methylcyclohepta-1,3,6-triene-1-carbonyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)piperidine-2-carboxamide

1-[3-methyl-2-[(5-methylcyclohepta-1,3,6-triene-1-carbonyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)piperidine-2-carboxamide (PubChem CID 143254234) has the molecular formula C26H36F3N3O4 and a molecular weight of 511.59 g/mol. Its IUPAC name is 1-[3-methyl-2-[(5-methylcyclohepta-1,3,6-triene-1-carbonyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)piperidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-methyl-2-[(5-methylcyclohepta-1,3,6-triene-1-carbonyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)piperidine-2-carboxamide
PubChem CID143254234
Molecular FormulaC26H36F3N3O4
Molecular Weight511.59 g/mol
Exact Mass511.27
IUPAC Name1-[3-methyl-2-[(5-methylcyclohepta-1,3,6-triene-1-carbonyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)piperidine-2-carboxamide
SMILESCC1C=CC=C(C(=O)NC(C(=O)N2CCCCC2C(=O)NC(C(=O)C(F)(F)F)C(C)C)C(C)C)C=C1
InChIInChI=1S/C26H36F3N3O4/c1-15(2)20(22(33)26(27,28)29)30-24(35)19-11-6-7-14-32(19)25(36)21(16(3)4)31-23(34)18-10-8-9-17(5)12-13-18/h8-10,12-13,15-17,19-21H,6-7,11,14H2,1-5H3,(H,30,35)(H,31,34)
InChIKeyZXLNWYFRNDCQEE-UHFFFAOYSA-N
XLogP3.47
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-2-[(5-methylcyclohepta-1,3,6-triene-1-carbonyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)piperidine-2-carboxamide?
The IUPAC name of 1-[3-methyl-2-[(5-methylcyclohepta-1,3,6-triene-1-carbonyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)piperidine-2-carboxamide (CID 143254234) is 1-[3-methyl-2-[(5-methylcyclohepta-1,3,6-triene-1-carbonyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)piperidine-2-carboxamide.
What is the SMILES notation for 1-[3-methyl-2-[(5-methylcyclohepta-1,3,6-triene-1-carbonyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)piperidine-2-carboxamide?
The canonical SMILES for 1-[3-methyl-2-[(5-methylcyclohepta-1,3,6-triene-1-carbonyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)piperidine-2-carboxamide is CC1C=CC=C(C(=O)NC(C(=O)N2CCCCC2C(=O)NC(C(=O)C(F)(F)F)C(C)C)C(C)C)C=C1.
What is the InChIKey of 1-[3-methyl-2-[(5-methylcyclohepta-1,3,6-triene-1-carbonyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)piperidine-2-carboxamide?
The InChIKey is ZXLNWYFRNDCQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F3N3O4/c1-15(2)20(22(33)26(27,28)29)30-24(35)19-11-6-7-14-32(19)25(36)21(16(3)4)31-23(34)18-10-8-9-17(5)12-13-18/h8-10,12-13,15-17,19-21H,6-7,11,14H2,1-5H3,(H,30,35)(H,31,34).
What are the key properties of 1-[3-methyl-2-[(5-methylcyclohepta-1,3,6-triene-1-carbonyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)piperidine-2-carboxamide?
1-[3-methyl-2-[(5-methylcyclohepta-1,3,6-triene-1-carbonyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)piperidine-2-carboxamide has a molecular weight of 511.59 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-2-[(5-methylcyclohepta-1,3,6-triene-1-carbonyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)piperidine-2-carboxamide is sourced from PubChem (CID 143254234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).