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

C24H26F3N3O2 — CID 11525115

IUPAC(5S)-3-(2,5-difluorophenyl)-N-[(3S,4R)-3-fluoropiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
SMILESCN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)[C@@H]1CCNC[C@@H]1F
InChIInChI=1S/C24H26F3N3O2/c1-29(22-9-10-28-13-21(22)27)23(32)30-14-16(19-11-18(25)7-8-20(19)26)12-24(30,15-31)17-5-3-2-4-6-17/h2-8,11-12,21-22,28,31H,9-10,13-15H2,1H3/t21-,22+,24+/m0/s1
InChIKeyGAOGGVOVBAKWHV-WMTXJRDZSA-N
MW445.49 g/mol
LogP3.30
Rot. Bonds4

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

(5S)-3-(2,5-difluorophenyl)-N-[(3S,4R)-3-fluoropiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide (PubChem CID 11525115) has the molecular formula C24H26F3N3O2 and a molecular weight of 445.49 g/mol. Its IUPAC name is (5S)-3-(2,5-difluorophenyl)-N-[(3S,4R)-3-fluoropiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide.

Molecular Properties

Compound Name(5S)-3-(2,5-difluorophenyl)-N-[(3S,4R)-3-fluoropiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
PubChem CID11525115
Molecular FormulaC24H26F3N3O2
Molecular Weight445.49 g/mol
Exact Mass445.20
IUPAC Name(5S)-3-(2,5-difluorophenyl)-N-[(3S,4R)-3-fluoropiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
SMILESCN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)[C@@H]1CCNC[C@@H]1F
InChIInChI=1S/C24H26F3N3O2/c1-29(22-9-10-28-13-21(22)27)23(32)30-14-16(19-11-18(25)7-8-20(19)26)12-24(30,15-31)17-5-3-2-4-6-17/h2-8,11-12,21-22,28,31H,9-10,13-15H2,1H3/t21-,22+,24+/m0/s1
InChIKeyGAOGGVOVBAKWHV-WMTXJRDZSA-N
XLogP3.30
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 53.30
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)-N-[(3S,4R)-3-fluoropiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
The IUPAC name of (5S)-3-(2,5-difluorophenyl)-N-[(3S,4R)-3-fluoropiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide (CID 11525115) is (5S)-3-(2,5-difluorophenyl)-N-[(3S,4R)-3-fluoropiperidin-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,4R)-3-fluoropiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
The canonical SMILES for (5S)-3-(2,5-difluorophenyl)-N-[(3S,4R)-3-fluoropiperidin-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)[C@@H]1CCNC[C@@H]1F.
What is the InChIKey of (5S)-3-(2,5-difluorophenyl)-N-[(3S,4R)-3-fluoropiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
The InChIKey is GAOGGVOVBAKWHV-WMTXJRDZSA-N. The full InChI is InChI=1S/C24H26F3N3O2/c1-29(22-9-10-28-13-21(22)27)23(32)30-14-16(19-11-18(25)7-8-20(19)26)12-24(30,15-31)17-5-3-2-4-6-17/h2-8,11-12,21-22,28,31H,9-10,13-15H2,1H3/t21-,22+,24+/m0/s1.
What are the key properties of (5S)-3-(2,5-difluorophenyl)-N-[(3S,4R)-3-fluoropiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
(5S)-3-(2,5-difluorophenyl)-N-[(3S,4R)-3-fluoropiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide has a molecular weight of 445.49 g/mol, XLogP of 3.30, 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)-N-[(3S,4R)-3-fluoropiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide is sourced from PubChem (CID 11525115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).