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

C24H27F2N3O — CID 44568231

IUPAC(2S)-4-(2,5-difluorophenyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide
SMILESCN1CCC(N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C24H27F2N3O/c1-27-12-10-20(11-13-27)28(2)24(30)29-16-18(21-15-19(25)8-9-22(21)26)14-23(29)17-6-4-3-5-7-17/h3-9,14-15,20,23H,10-13,16H2,1-2H3/t23-/m0/s1
InChIKeyZQSDLUMGBYOLJF-QHCPKHFHSA-N
MW411.50 g/mol
LogP4.55
Rot. Bonds3

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

(2S)-4-(2,5-difluorophenyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide (PubChem CID 44568231) has the molecular formula C24H27F2N3O and a molecular weight of 411.50 g/mol. Its IUPAC name is (2S)-4-(2,5-difluorophenyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide.

Molecular Properties

Compound Name(2S)-4-(2,5-difluorophenyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide
PubChem CID44568231
Molecular FormulaC24H27F2N3O
Molecular Weight411.50 g/mol
Exact Mass411.21
IUPAC Name(2S)-4-(2,5-difluorophenyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide
SMILESCN1CCC(N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C24H27F2N3O/c1-27-12-10-20(11-13-27)28(2)24(30)29-16-18(21-15-19(25)8-9-22(21)26)14-23(29)17-6-4-3-5-7-17/h3-9,14-15,20,23H,10-13,16H2,1-2H3/t23-/m0/s1
InChIKeyZQSDLUMGBYOLJF-QHCPKHFHSA-N
XLogP4.55
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-benzhydryl-N-butylpiperazine-1-carboxamide
CID 2809754
(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-(piperidin-4-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 11675645
(2S)-4-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 11840968
1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl]-2,2-dimethylpropan-1-one
CID 24901489
(2S)-N-(3-aminopropyl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 24901492
(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 9872808
1-(1-Benzyl-piperidin-4-yl)-5-methyl-4-phenyl-1,3-dihydro-imidazol-2-one
CID 9950165
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 10152974
5-Methyl-1-(1-phenethyl-piperidin-4-yl)-4-phenyl-1,3-dihydro-imidazol-2-one
CID 10522613
1-(1-Benzyl-piperidin-4-yl)-3,5-dimethyl-4-phenyl-1,3-dihydro-imidazol-2-one
CID 10594764
1-(1-Benzyl-piperidin-4-yl)-3-methyl-4-phenyl-1,3-dihydro-imidazol-2-one
CID 10783874
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 51002992

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2,5-difluorophenyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide?
The IUPAC name of (2S)-4-(2,5-difluorophenyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide (CID 44568231) is (2S)-4-(2,5-difluorophenyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide.
What is the SMILES notation for (2S)-4-(2,5-difluorophenyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide?
The canonical SMILES for (2S)-4-(2,5-difluorophenyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide is CN1CCC(N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@H]2c2ccccc2)CC1.
What is the InChIKey of (2S)-4-(2,5-difluorophenyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide?
The InChIKey is ZQSDLUMGBYOLJF-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H27F2N3O/c1-27-12-10-20(11-13-27)28(2)24(30)29-16-18(21-15-19(25)8-9-22(21)26)14-23(29)17-6-4-3-5-7-17/h3-9,14-15,20,23H,10-13,16H2,1-2H3/t23-/m0/s1.
What are the key properties of (2S)-4-(2,5-difluorophenyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide?
(2S)-4-(2,5-difluorophenyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide has a molecular weight of 411.50 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2,5-difluorophenyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide is sourced from PubChem (CID 44568231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).