N-[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(oxolan-2-ylmethyl)-5-phenyl-1H-pyrrole-2-carboxamide

C29H32FN3O4 — CID 3174537

IUPACN-[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(oxolan-2-ylmethyl)-5-phenyl-1H-pyrrole-2-carboxamide
SMILESO=C(NCC1CCCO1)C(c1ccc(F)cc1)N(CC1CCCO1)C(=O)c1ccc(-c2ccccc2)[nH]1
InChIInChI=1S/C29H32FN3O4/c30-22-12-10-21(11-13-22)27(28(34)31-18-23-8-4-16-36-23)33(19-24-9-5-17-37-24)29(35)26-15-14-25(32-26)20-6-2-1-3-7-20/h1-3,6-7,10-15,23-24,27,32H,4-5,8-9,16-19H2,(H,31,34)
InChIKeyXTAOKYKDVIIDTK-UHFFFAOYSA-N
MW505.59 g/mol
LogP4.48
Rot. Bonds9

About N-[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(oxolan-2-ylmethyl)-5-phenyl-1H-pyrrole-2-carboxamide

N-[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(oxolan-2-ylmethyl)-5-phenyl-1H-pyrrole-2-carboxamide (PubChem CID 3174537) has the molecular formula C29H32FN3O4 and a molecular weight of 505.59 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(oxolan-2-ylmethyl)-5-phenyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(oxolan-2-ylmethyl)-5-phenyl-1H-pyrrole-2-carboxamide
PubChem CID3174537
Molecular FormulaC29H32FN3O4
Molecular Weight505.59 g/mol
Exact Mass505.24
IUPAC NameN-[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(oxolan-2-ylmethyl)-5-phenyl-1H-pyrrole-2-carboxamide
SMILESO=C(NCC1CCCO1)C(c1ccc(F)cc1)N(CC1CCCO1)C(=O)c1ccc(-c2ccccc2)[nH]1
InChIInChI=1S/C29H32FN3O4/c30-22-12-10-21(11-13-22)27(28(34)31-18-23-8-4-16-36-23)33(19-24-9-5-17-37-24)29(35)26-15-14-25(32-26)20-6-2-1-3-7-20/h1-3,6-7,10-15,23-24,27,32H,4-5,8-9,16-19H2,(H,31,34)
InChIKeyXTAOKYKDVIIDTK-UHFFFAOYSA-N
XLogP4.48
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(oxolan-2-ylmethyl)-5-phenyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(oxolan-2-ylmethyl)-5-phenyl-1H-pyrrole-2-carboxamide (CID 3174537) is N-[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(oxolan-2-ylmethyl)-5-phenyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(oxolan-2-ylmethyl)-5-phenyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(oxolan-2-ylmethyl)-5-phenyl-1H-pyrrole-2-carboxamide is O=C(NCC1CCCO1)C(c1ccc(F)cc1)N(CC1CCCO1)C(=O)c1ccc(-c2ccccc2)[nH]1.
What is the InChIKey of N-[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(oxolan-2-ylmethyl)-5-phenyl-1H-pyrrole-2-carboxamide?
The InChIKey is XTAOKYKDVIIDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O4/c30-22-12-10-21(11-13-22)27(28(34)31-18-23-8-4-16-36-23)33(19-24-9-5-17-37-24)29(35)26-15-14-25(32-26)20-6-2-1-3-7-20/h1-3,6-7,10-15,23-24,27,32H,4-5,8-9,16-19H2,(H,31,34).
What are the key properties of N-[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(oxolan-2-ylmethyl)-5-phenyl-1H-pyrrole-2-carboxamide?
N-[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(oxolan-2-ylmethyl)-5-phenyl-1H-pyrrole-2-carboxamide has a molecular weight of 505.59 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(oxolan-2-ylmethyl)-5-phenyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 3174537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).