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

C26H30F3N3O2 — CID 24905913

IUPAC(5S)-3-(2,5-difluorophenyl)-N-[1-(2-fluoroethyl)piperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
SMILESCN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)C1CCN(CCF)CC1
InChIInChI=1S/C26H30F3N3O2/c1-30(22-9-12-31(13-10-22)14-11-27)25(34)32-17-19(23-15-21(28)7-8-24(23)29)16-26(32,18-33)20-5-3-2-4-6-20/h2-8,15-16,22,33H,9-14,17-18H2,1H3/t26-/m1/s1
InChIKeyJMEZNPNWVKWWOI-AREMUKBSSA-N
MW473.54 g/mol
LogP4.04
Rot. Bonds6

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

(5S)-3-(2,5-difluorophenyl)-N-[1-(2-fluoroethyl)piperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide (PubChem CID 24905913) has the molecular formula C26H30F3N3O2 and a molecular weight of 473.54 g/mol. Its IUPAC name is (5S)-3-(2,5-difluorophenyl)-N-[1-(2-fluoroethyl)piperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide.

Molecular Properties

Compound Name(5S)-3-(2,5-difluorophenyl)-N-[1-(2-fluoroethyl)piperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
PubChem CID24905913
Molecular FormulaC26H30F3N3O2
Molecular Weight473.54 g/mol
Exact Mass473.23
IUPAC Name(5S)-3-(2,5-difluorophenyl)-N-[1-(2-fluoroethyl)piperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
SMILESCN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)C1CCN(CCF)CC1
InChIInChI=1S/C26H30F3N3O2/c1-30(22-9-12-31(13-10-22)14-11-27)25(34)32-17-19(23-15-21(28)7-8-24(23)29)16-26(32,18-33)20-5-3-2-4-6-20/h2-8,15-16,22,33H,9-14,17-18H2,1H3/t26-/m1/s1
InChIKeyJMEZNPNWVKWWOI-AREMUKBSSA-N
XLogP4.04
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-(2,5-difluorophenyl)-N-[1-(2-fluoroethyl)piperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
The IUPAC name of (5S)-3-(2,5-difluorophenyl)-N-[1-(2-fluoroethyl)piperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide (CID 24905913) is (5S)-3-(2,5-difluorophenyl)-N-[1-(2-fluoroethyl)piperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide.
What is the SMILES notation for (5S)-3-(2,5-difluorophenyl)-N-[1-(2-fluoroethyl)piperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
The canonical SMILES for (5S)-3-(2,5-difluorophenyl)-N-[1-(2-fluoroethyl)piperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide is CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)C1CCN(CCF)CC1.
What is the InChIKey of (5S)-3-(2,5-difluorophenyl)-N-[1-(2-fluoroethyl)piperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
The InChIKey is JMEZNPNWVKWWOI-AREMUKBSSA-N. The full InChI is InChI=1S/C26H30F3N3O2/c1-30(22-9-12-31(13-10-22)14-11-27)25(34)32-17-19(23-15-21(28)7-8-24(23)29)16-26(32,18-33)20-5-3-2-4-6-20/h2-8,15-16,22,33H,9-14,17-18H2,1H3/t26-/m1/s1.
What are the key properties of (5S)-3-(2,5-difluorophenyl)-N-[1-(2-fluoroethyl)piperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
(5S)-3-(2,5-difluorophenyl)-N-[1-(2-fluoroethyl)piperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide has a molecular weight of 473.54 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(2,5-difluorophenyl)-N-[1-(2-fluoroethyl)piperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide is sourced from PubChem (CID 24905913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).