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

C25H28F3N3O3 — CID 11677247

IUPAC(5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-methyl-1-oxidopiperidin-1-ium-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
SMILESCN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)C1CC[N+](C)([O-])C[C@@H]1F
InChIInChI=1S/C25H28F3N3O3/c1-29(23-10-11-31(2,34)15-22(23)28)24(33)30-14-17(20-12-19(26)8-9-21(20)27)13-25(30,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/t22-,23?,25+,31?/m0/s1
InChIKeyYETNVHWLTDXDEM-BZWCRCGMSA-N
MW475.51 g/mol
LogP3.66
Rot. Bonds4

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

(5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-methyl-1-oxidopiperidin-1-ium-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide (PubChem CID 11677247) has the molecular formula C25H28F3N3O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is (5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-methyl-1-oxidopiperidin-1-ium-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide.

Molecular Properties

Compound Name(5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-methyl-1-oxidopiperidin-1-ium-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
PubChem CID11677247
Molecular FormulaC25H28F3N3O3
Molecular Weight475.51 g/mol
Exact Mass475.21
IUPAC Name(5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-methyl-1-oxidopiperidin-1-ium-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
SMILESCN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)C1CC[N+](C)([O-])C[C@@H]1F
InChIInChI=1S/C25H28F3N3O3/c1-29(23-10-11-31(2,34)15-22(23)28)24(33)30-14-17(20-12-19(26)8-9-21(20)27)13-25(30,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/t22-,23?,25+,31?/m0/s1
InChIKeyYETNVHWLTDXDEM-BZWCRCGMSA-N
XLogP3.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-methyl-1-oxidopiperidin-1-ium-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide with MolForge

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Related Compounds

MK-0731
CID 11655511
(2S)-4-(2,5-Difluorophenyl)-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 11442529
(2S)-4-(2,5-Difluorophenyl)-N-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 11655513
(2S)-4-(2,5-Difluorophenyl)-2-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 24905911
(2S)-4-(2,5-difluorophenyl)-N-(1-(2-fluoroethyl)piperidin-4-yl)-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 24905913
(2S)-N-(1-cyclopropylpiperidin-4-yl)-4-(2,5-difluorophenyl)-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 24905914
(5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N,N-dimethyl-5-phenyl-2H-pyrrole-1-carboxamide
CID 44568311
(2S)-4-(2,5-Difluorophenyl)-N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 44568371
(5S)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
CID 24905864
(5S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
CID 24905865
(5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide
CID 24905912
(5S)-3-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-1-ium-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
CID 44629684

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-methyl-1-oxidopiperidin-1-ium-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
The IUPAC name of (5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-methyl-1-oxidopiperidin-1-ium-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide (CID 11677247) is (5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-methyl-1-oxidopiperidin-1-ium-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide.
What is the SMILES notation for (5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-methyl-1-oxidopiperidin-1-ium-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
The canonical SMILES for (5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-methyl-1-oxidopiperidin-1-ium-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)C1CC[N+](C)([O-])C[C@@H]1F.
What is the InChIKey of (5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-methyl-1-oxidopiperidin-1-ium-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
The InChIKey is YETNVHWLTDXDEM-BZWCRCGMSA-N. The full InChI is InChI=1S/C25H28F3N3O3/c1-29(23-10-11-31(2,34)15-22(23)28)24(33)30-14-17(20-12-19(26)8-9-21(20)27)13-25(30,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/t22-,23?,25+,31?/m0/s1.
What are the key properties of (5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-methyl-1-oxidopiperidin-1-ium-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
(5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-methyl-1-oxidopiperidin-1-ium-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide has a molecular weight of 475.51 g/mol, XLogP of 3.66, 4 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-[(3S)-3-fluoro-1-methyl-1-oxidopiperidin-1-ium-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide is sourced from PubChem (CID 11677247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).