(5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide

C24H27F2N3O2 — CID 24905912

IUPAC(5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide
SMILESCN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)C1CCNCC1
InChIInChI=1S/C24H27F2N3O2/c1-28(20-9-11-27-12-10-20)23(31)29-15-17(21-13-19(25)7-8-22(21)26)14-24(29,16-30)18-5-3-2-4-6-18/h2-8,13-14,20,27,30H,9-12,15-16H2,1H3/t24-/m1/s1
InChIKeyVZBXWCRSKIZNLD-XMMPIXPASA-N
MW427.50 g/mol
LogP3.36
Rot. Bonds4

About (5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide

(5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide (PubChem CID 24905912) has the molecular formula C24H27F2N3O2 and a molecular weight of 427.50 g/mol. Its IUPAC name is (5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide.

Molecular Properties

Compound Name(5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide
PubChem CID24905912
Molecular FormulaC24H27F2N3O2
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name(5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide
SMILESCN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)C1CCNCC1
InChIInChI=1S/C24H27F2N3O2/c1-28(20-9-11-27-12-10-20)23(31)29-15-17(21-13-19(25)7-8-22(21)26)14-24(29,16-30)18-5-3-2-4-6-18/h2-8,13-14,20,27,30H,9-12,15-16H2,1H3/t24-/m1/s1
InChIKeyVZBXWCRSKIZNLD-XMMPIXPASA-N
XLogP3.36
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide?
The IUPAC name of (5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide (CID 24905912) is (5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide.
What is the SMILES notation for (5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide?
The canonical SMILES for (5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide is CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)C1CCNCC1.
What is the InChIKey of (5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide?
The InChIKey is VZBXWCRSKIZNLD-XMMPIXPASA-N. The full InChI is InChI=1S/C24H27F2N3O2/c1-28(20-9-11-27-12-10-20)23(31)29-15-17(21-13-19(25)7-8-22(21)26)14-24(29,16-30)18-5-3-2-4-6-18/h2-8,13-14,20,27,30H,9-12,15-16H2,1H3/t24-/m1/s1.
What are the key properties of (5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide?
(5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide has a molecular weight of 427.50 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide is sourced from PubChem (CID 24905912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).