(2S)-4-(2,5-difluorophenyl)-N-(2-methylpropyl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide

C21H22F2N2O — CID 160837602

IUPAC(2S)-4-(2,5-difluorophenyl)-N-(2-methylpropyl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide
SMILESCC(C)CNC(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
InChIInChI=1S/C21H22F2N2O/c1-14(2)12-24-21(26)25-13-16(18-11-17(22)8-9-19(18)23)10-20(25)15-6-4-3-5-7-15/h3-11,14,20H,12-13H2,1-2H3,(H,24,26)/t20-/m0/s1
InChIKeySHPLMJWDXZUDHK-FQEVSTJZSA-N
MW356.42 g/mol
LogP4.77
Rot. Bonds4

About (2S)-4-(2,5-difluorophenyl)-N-(2-methylpropyl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide

(2S)-4-(2,5-difluorophenyl)-N-(2-methylpropyl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide (PubChem CID 160837602) has the molecular formula C21H22F2N2O and a molecular weight of 356.42 g/mol. Its IUPAC name is (2S)-4-(2,5-difluorophenyl)-N-(2-methylpropyl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide.

Molecular Properties

Compound Name(2S)-4-(2,5-difluorophenyl)-N-(2-methylpropyl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide
PubChem CID160837602
Molecular FormulaC21H22F2N2O
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name(2S)-4-(2,5-difluorophenyl)-N-(2-methylpropyl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide
SMILESCC(C)CNC(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1
InChIInChI=1S/C21H22F2N2O/c1-14(2)12-24-21(26)25-13-16(18-11-17(22)8-9-19(18)23)10-20(25)15-6-4-3-5-7-15/h3-11,14,20H,12-13H2,1-2H3,(H,24,26)/t20-/m0/s1
InChIKeySHPLMJWDXZUDHK-FQEVSTJZSA-N
XLogP4.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-2-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3-methylbutan-1-one
CID 24901495
4-(2,5-difluorophenyl)-1-methyl-2-phenyl-2,5-dihydropyrrole;N,2-dimethylpropan-1-amine;formaldehyde
CID 142843022
(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide;1-methylpiperidine;hydrate
CID 143008201
(2S)-2-cyclopropyl-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-(ethylamino)ethanone
CID 142842975
(3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-4-oxobutanoic acid
CID 68899175
2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-N-propan-2-ylacetamide
CID 58641402
[(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-[[(2S)-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-(1-hydroxyethyl)amino]acetamide
CID 68899390
2-[[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethyl]amino]-N-methylacetamide
CID 58641376
azane;2-cyclohexyl-1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone
CID 68898628
[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-(3-methylimidazol-3-ium-1-yl)methanone
CID 59682327
2-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-N-propan-2-ylbutanamide
CID 68897092

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2,5-difluorophenyl)-N-(2-methylpropyl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide?
The IUPAC name of (2S)-4-(2,5-difluorophenyl)-N-(2-methylpropyl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide (CID 160837602) is (2S)-4-(2,5-difluorophenyl)-N-(2-methylpropyl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide.
What is the SMILES notation for (2S)-4-(2,5-difluorophenyl)-N-(2-methylpropyl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide?
The canonical SMILES for (2S)-4-(2,5-difluorophenyl)-N-(2-methylpropyl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide is CC(C)CNC(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1.
What is the InChIKey of (2S)-4-(2,5-difluorophenyl)-N-(2-methylpropyl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide?
The InChIKey is SHPLMJWDXZUDHK-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H22F2N2O/c1-14(2)12-24-21(26)25-13-16(18-11-17(22)8-9-19(18)23)10-20(25)15-6-4-3-5-7-15/h3-11,14,20H,12-13H2,1-2H3,(H,24,26)/t20-/m0/s1.
What are the key properties of (2S)-4-(2,5-difluorophenyl)-N-(2-methylpropyl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide?
(2S)-4-(2,5-difluorophenyl)-N-(2-methylpropyl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide has a molecular weight of 356.42 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2,5-difluorophenyl)-N-(2-methylpropyl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide is sourced from PubChem (CID 160837602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).