(5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide

C20H20F2N2O2 — CID 44568311

IUPAC(5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide
SMILESCN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1
InChIInChI=1S/C20H20F2N2O2/c1-23(2)19(26)24-12-14(17-10-16(21)8-9-18(17)22)11-20(24,13-25)15-6-4-3-5-7-15/h3-11,25H,12-13H2,1-2H3/t20-/m1/s1
InChIKeyDEZZXZXQJQQKMB-HXUWFJFHSA-N
MW358.39 g/mol
LogP3.23
Rot. Bonds3

About (5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide

(5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide (PubChem CID 44568311) has the molecular formula C20H20F2N2O2 and a molecular weight of 358.39 g/mol. Its IUPAC name is (5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide.

Molecular Properties

Compound Name(5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide
PubChem CID44568311
Molecular FormulaC20H20F2N2O2
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name(5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide
SMILESCN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1
InChIInChI=1S/C20H20F2N2O2/c1-23(2)19(26)24-12-14(17-10-16(21)8-9-18(17)22)11-20(24,13-25)15-6-4-3-5-7-15/h3-11,25H,12-13H2,1-2H3/t20-/m1/s1
InChIKeyDEZZXZXQJQQKMB-HXUWFJFHSA-N
XLogP3.23
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide?
The IUPAC name of (5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide (CID 44568311) is (5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide.
What is the SMILES notation for (5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide?
The canonical SMILES for (5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide is CN(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1.
What is the InChIKey of (5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide?
The InChIKey is DEZZXZXQJQQKMB-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H20F2N2O2/c1-23(2)19(26)24-12-14(17-10-16(21)8-9-18(17)22)11-20(24,13-25)15-6-4-3-5-7-15/h3-11,25H,12-13H2,1-2H3/t20-/m1/s1.
What are the key properties of (5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide?
(5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide has a molecular weight of 358.39 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide is sourced from PubChem (CID 44568311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).