(2S)-N-(1-acetylpiperidin-4-yl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide

C25H27F2N3O2 — CID 24901491

IUPAC(2S)-N-(1-acetylpiperidin-4-yl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide
SMILESCC(=O)N1CCC(N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C25H27F2N3O2/c1-17(31)29-12-10-21(11-13-29)28(2)25(32)30-16-19(22-15-20(26)8-9-23(22)27)14-24(30)18-6-4-3-5-7-18/h3-9,14-15,21,24H,10-13,16H2,1-2H3/t24-/m0/s1
InChIKeyOYCCHVFLJCOTKI-DEOSSOPVSA-N
MW439.51 g/mol
LogP4.47
Rot. Bonds3

About (2S)-N-(1-acetylpiperidin-4-yl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide

(2S)-N-(1-acetylpiperidin-4-yl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide (PubChem CID 24901491) has the molecular formula C25H27F2N3O2 and a molecular weight of 439.51 g/mol. Its IUPAC name is (2S)-N-(1-acetylpiperidin-4-yl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(1-acetylpiperidin-4-yl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide
PubChem CID24901491
Molecular FormulaC25H27F2N3O2
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name(2S)-N-(1-acetylpiperidin-4-yl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide
SMILESCC(=O)N1CCC(N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C25H27F2N3O2/c1-17(31)29-12-10-21(11-13-29)28(2)25(32)30-16-19(22-15-20(26)8-9-23(22)27)14-24(30)18-6-4-3-5-7-18/h3-9,14-15,21,24H,10-13,16H2,1-2H3/t24-/m0/s1
InChIKeyOYCCHVFLJCOTKI-DEOSSOPVSA-N
XLogP4.47
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-acetylpiperidin-4-yl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide?
The IUPAC name of (2S)-N-(1-acetylpiperidin-4-yl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide (CID 24901491) is (2S)-N-(1-acetylpiperidin-4-yl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide.
What is the SMILES notation for (2S)-N-(1-acetylpiperidin-4-yl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide?
The canonical SMILES for (2S)-N-(1-acetylpiperidin-4-yl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide is CC(=O)N1CCC(N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@H]2c2ccccc2)CC1.
What is the InChIKey of (2S)-N-(1-acetylpiperidin-4-yl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide?
The InChIKey is OYCCHVFLJCOTKI-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H27F2N3O2/c1-17(31)29-12-10-21(11-13-29)28(2)25(32)30-16-19(22-15-20(26)8-9-23(22)27)14-24(30)18-6-4-3-5-7-18/h3-9,14-15,21,24H,10-13,16H2,1-2H3/t24-/m0/s1.
What are the key properties of (2S)-N-(1-acetylpiperidin-4-yl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide?
(2S)-N-(1-acetylpiperidin-4-yl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide has a molecular weight of 439.51 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-acetylpiperidin-4-yl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide is sourced from PubChem (CID 24901491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).