(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide;1-methylpiperidine;hydrate

C24H31F2N3O2 — CID 143008201

IUPAC(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide;1-methylpiperidine;hydrate
SMILESCN1CCCCC1.CNC(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1.O
InChIInChI=1S/C18H16F2N2O.C6H13N.H2O/c1-21-18(23)22-11-13(15-10-14(19)7-8-16(15)20)9-17(22)12-5-3-2-4-6-12;1-7-5-3-2-4-6-7;/h2-10,17H,11H2,1H3,(H,21,23);2-6H2,1H3;1H2/t17-;;/m0../s1
InChIKeyGRZAHFVTNRDENN-RMRYJAPISA-N
MW431.53 g/mol
LogP4.02
Rot. Bonds2

About (2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide;1-methylpiperidine;hydrate

(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide;1-methylpiperidine;hydrate (PubChem CID 143008201) has the molecular formula C24H31F2N3O2 and a molecular weight of 431.53 g/mol. Its IUPAC name is (2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide;1-methylpiperidine;hydrate.

Molecular Properties

Compound Name(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide;1-methylpiperidine;hydrate
PubChem CID143008201
Molecular FormulaC24H31F2N3O2
Molecular Weight431.53 g/mol
Exact Mass431.24
IUPAC Name(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide;1-methylpiperidine;hydrate
SMILESCN1CCCCC1.CNC(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1.O
InChIInChI=1S/C18H16F2N2O.C6H13N.H2O/c1-21-18(23)22-11-13(15-10-14(19)7-8-16(15)20)9-17(22)12-5-3-2-4-6-12;1-7-5-3-2-4-6-7;/h2-10,17H,11H2,1H3,(H,21,23);2-6H2,1H3;1H2/t17-;;/m0../s1
InChIKeyGRZAHFVTNRDENN-RMRYJAPISA-N
XLogP4.02
TPSA67.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-4-(2,5-difluorophenyl)-N-(2-methylpropyl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide
CID 160837602
azane;2-cyclohexyl-1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone
CID 68898628
(2R)-2-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3-methylbutan-1-one
CID 24901495
1-[4-(2,5-difluorophenyl)-6-phenyl-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 10403280
(2S)-2-cyclopropyl-1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]ethanone
CID 68897835
[(2S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-piperidin-1-ylmethanone
CID 68898905
[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68897748
2-[[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]amino]-N-methylacetamide
CID 58641376
[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone
CID 59682327
(2S)-2-cyclopropyl-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-(ethylamino)ethanone
CID 142842975
2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-N-propan-2-ylacetamide
CID 58641402
(3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4-oxobutanoic acid
CID 68899175

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide;1-methylpiperidine;hydrate?
The IUPAC name of (2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide;1-methylpiperidine;hydrate (CID 143008201) is (2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide;1-methylpiperidine;hydrate.
What is the SMILES notation for (2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide;1-methylpiperidine;hydrate?
The canonical SMILES for (2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide;1-methylpiperidine;hydrate is CN1CCCCC1.CNC(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1.O.
What is the InChIKey of (2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide;1-methylpiperidine;hydrate?
The InChIKey is GRZAHFVTNRDENN-RMRYJAPISA-N. The full InChI is InChI=1S/C18H16F2N2O.C6H13N.H2O/c1-21-18(23)22-11-13(15-10-14(19)7-8-16(15)20)9-17(22)12-5-3-2-4-6-12;1-7-5-3-2-4-6-7;/h2-10,17H,11H2,1H3,(H,21,23);2-6H2,1H3;1H2/t17-;;/m0../s1.
What are the key properties of (2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide;1-methylpiperidine;hydrate?
(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide;1-methylpiperidine;hydrate has a molecular weight of 431.53 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide;1-methylpiperidine;hydrate is sourced from PubChem (CID 143008201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).