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

C25H29F2N3O2 — CID 24905911

IUPAC(5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)-5-phenyl-2H-pyrrole-1-carboxamide
SMILESCN1CCC(N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@@]2(CO)c2ccccc2)CC1
InChIInChI=1S/C25H29F2N3O2/c1-28-12-10-21(11-13-28)29(2)24(32)30-16-18(22-14-20(26)8-9-23(22)27)15-25(30,17-31)19-6-4-3-5-7-19/h3-9,14-15,21,31H,10-13,16-17H2,1-2H3/t25-/m1/s1
InChIKeyAHSRGBXUKPJFAB-RUZDIDTESA-N
MW441.52 g/mol
LogP3.70
Rot. Bonds4

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

(5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)-5-phenyl-2H-pyrrole-1-carboxamide (PubChem CID 24905911) has the molecular formula C25H29F2N3O2 and a molecular weight of 441.52 g/mol. Its IUPAC name is (5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)-5-phenyl-2H-pyrrole-1-carboxamide.

Molecular Properties

Compound Name(5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)-5-phenyl-2H-pyrrole-1-carboxamide
PubChem CID24905911
Molecular FormulaC25H29F2N3O2
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name(5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)-5-phenyl-2H-pyrrole-1-carboxamide
SMILESCN1CCC(N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@@]2(CO)c2ccccc2)CC1
InChIInChI=1S/C25H29F2N3O2/c1-28-12-10-21(11-13-28)29(2)24(32)30-16-18(22-14-20(26)8-9-23(22)27)15-25(30,17-31)19-6-4-3-5-7-19/h3-9,14-15,21,31H,10-13,16-17H2,1-2H3/t25-/m1/s1
InChIKeyAHSRGBXUKPJFAB-RUZDIDTESA-N
XLogP3.70
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

MK-0731
CID 11655511
(4R,5R)-1,3,4-tribenzyl-5-hydroxy-hexahydropyrimidin-2-one
CID 468425
(4R,5S,6R)-1,3,4-tribenzyl-5-hydroxy-6-[(E)-2-phenylethenyl]-1,3-diazinan-2-one
CID 5327553
(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)-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
4-((2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutylamino)-4-(3-tert-butylphenyl)piperidine-1-carboxamide
CID 45486956
(2S,5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(hydroxymethyl)-N,2-dimethyl-1,8-diazaspiro[4.5]decane-8-carboxamide;hydrochloride
CID 88004098
(2R,5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(hydroxymethyl)-N,2-dimethyl-1,8-diazaspiro[4.5]decane-8-carboxamide;hydrochloride
CID 88004615

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)-5-phenyl-2H-pyrrole-1-carboxamide?
The IUPAC name of (5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)-5-phenyl-2H-pyrrole-1-carboxamide (CID 24905911) is (5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)-5-phenyl-2H-pyrrole-1-carboxamide.
What is the SMILES notation for (5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)-5-phenyl-2H-pyrrole-1-carboxamide?
The canonical SMILES for (5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)-5-phenyl-2H-pyrrole-1-carboxamide is CN1CCC(N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@@]2(CO)c2ccccc2)CC1.
What is the InChIKey of (5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)-5-phenyl-2H-pyrrole-1-carboxamide?
The InChIKey is AHSRGBXUKPJFAB-RUZDIDTESA-N. The full InChI is InChI=1S/C25H29F2N3O2/c1-28-12-10-21(11-13-28)29(2)24(32)30-16-18(22-14-20(26)8-9-23(22)27)15-25(30,17-31)19-6-4-3-5-7-19/h3-9,14-15,21,31H,10-13,16-17H2,1-2H3/t25-/m1/s1.
What are the key properties of (5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)-5-phenyl-2H-pyrrole-1-carboxamide?
(5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)-5-phenyl-2H-pyrrole-1-carboxamide has a molecular weight of 441.52 g/mol, XLogP of 3.70, 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)-5-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)-5-phenyl-2H-pyrrole-1-carboxamide is sourced from PubChem (CID 24905911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).