4-hydroxy-5-oxo-N-(4-phenylcyclohexyl)-1-(4,4,4-trifluorobutyl)-2H-pyrrole-3-carboxamide

C21H25F3N2O3 — CID 90330655

IUPAC4-hydroxy-5-oxo-N-(4-phenylcyclohexyl)-1-(4,4,4-trifluorobutyl)-2H-pyrrole-3-carboxamide
SMILESO=C(NC1CCC(c2ccccc2)CC1)C1=C(O)C(=O)N(CCCC(F)(F)F)C1
InChIInChI=1S/C21H25F3N2O3/c22-21(23,24)11-4-12-26-13-17(18(27)20(26)29)19(28)25-16-9-7-15(8-10-16)14-5-2-1-3-6-14/h1-3,5-6,15-16,27H,4,7-13H2,(H,25,28)
InChIKeyDPNKPVNCHXBAJH-UHFFFAOYSA-N
MW410.44 g/mol
LogP3.83
Rot. Bonds6

About 4-hydroxy-5-oxo-N-(4-phenylcyclohexyl)-1-(4,4,4-trifluorobutyl)-2H-pyrrole-3-carboxamide

4-hydroxy-5-oxo-N-(4-phenylcyclohexyl)-1-(4,4,4-trifluorobutyl)-2H-pyrrole-3-carboxamide (PubChem CID 90330655) has the molecular formula C21H25F3N2O3 and a molecular weight of 410.44 g/mol. Its IUPAC name is 4-hydroxy-5-oxo-N-(4-phenylcyclohexyl)-1-(4,4,4-trifluorobutyl)-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-5-oxo-N-(4-phenylcyclohexyl)-1-(4,4,4-trifluorobutyl)-2H-pyrrole-3-carboxamide
PubChem CID90330655
Molecular FormulaC21H25F3N2O3
Molecular Weight410.44 g/mol
Exact Mass410.18
IUPAC Name4-hydroxy-5-oxo-N-(4-phenylcyclohexyl)-1-(4,4,4-trifluorobutyl)-2H-pyrrole-3-carboxamide
SMILESO=C(NC1CCC(c2ccccc2)CC1)C1=C(O)C(=O)N(CCCC(F)(F)F)C1
InChIInChI=1S/C21H25F3N2O3/c22-21(23,24)11-4-12-26-13-17(18(27)20(26)29)19(28)25-16-9-7-15(8-10-16)14-5-2-1-3-6-14/h1-3,5-6,15-16,27H,4,7-13H2,(H,25,28)
InChIKeyDPNKPVNCHXBAJH-UHFFFAOYSA-N
XLogP3.83
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-oxo-N-(4-phenylcyclohexyl)-1-(4,4,4-trifluorobutyl)-2H-pyrrole-3-carboxamide?
The IUPAC name of 4-hydroxy-5-oxo-N-(4-phenylcyclohexyl)-1-(4,4,4-trifluorobutyl)-2H-pyrrole-3-carboxamide (CID 90330655) is 4-hydroxy-5-oxo-N-(4-phenylcyclohexyl)-1-(4,4,4-trifluorobutyl)-2H-pyrrole-3-carboxamide.
What is the SMILES notation for 4-hydroxy-5-oxo-N-(4-phenylcyclohexyl)-1-(4,4,4-trifluorobutyl)-2H-pyrrole-3-carboxamide?
The canonical SMILES for 4-hydroxy-5-oxo-N-(4-phenylcyclohexyl)-1-(4,4,4-trifluorobutyl)-2H-pyrrole-3-carboxamide is O=C(NC1CCC(c2ccccc2)CC1)C1=C(O)C(=O)N(CCCC(F)(F)F)C1.
What is the InChIKey of 4-hydroxy-5-oxo-N-(4-phenylcyclohexyl)-1-(4,4,4-trifluorobutyl)-2H-pyrrole-3-carboxamide?
The InChIKey is DPNKPVNCHXBAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O3/c22-21(23,24)11-4-12-26-13-17(18(27)20(26)29)19(28)25-16-9-7-15(8-10-16)14-5-2-1-3-6-14/h1-3,5-6,15-16,27H,4,7-13H2,(H,25,28).
What are the key properties of 4-hydroxy-5-oxo-N-(4-phenylcyclohexyl)-1-(4,4,4-trifluorobutyl)-2H-pyrrole-3-carboxamide?
4-hydroxy-5-oxo-N-(4-phenylcyclohexyl)-1-(4,4,4-trifluorobutyl)-2H-pyrrole-3-carboxamide has a molecular weight of 410.44 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-oxo-N-(4-phenylcyclohexyl)-1-(4,4,4-trifluorobutyl)-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 90330655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).