4-(2,5-difluorophenyl)-1-methyl-2-phenyl-2,5-dihydropyrrole;N,2-dimethylpropan-1-amine;formaldehyde

C23H30F2N2O — CID 142843022

IUPAC4-(2,5-difluorophenyl)-1-methyl-2-phenyl-2,5-dihydropyrrole;N,2-dimethylpropan-1-amine;formaldehyde
SMILESC=O.CN1CC(c2cc(F)ccc2F)=CC1c1ccccc1.CNCC(C)C
InChIInChI=1S/C17H15F2N.C5H13N.CH2O/c1-20-11-13(15-10-14(18)7-8-16(15)19)9-17(20)12-5-3-2-4-6-12;1-5(2)4-6-3;1-2/h2-10,17H,11H2,1H3;5-6H,4H2,1-3H3;1H2
InChIKeyNVPFLZFPLCSLLE-UHFFFAOYSA-N
MW388.50 g/mol
LogP4.71
Rot. Bonds4

About 4-(2,5-difluorophenyl)-1-methyl-2-phenyl-2,5-dihydropyrrole;N,2-dimethylpropan-1-amine;formaldehyde

4-(2,5-difluorophenyl)-1-methyl-2-phenyl-2,5-dihydropyrrole;N,2-dimethylpropan-1-amine;formaldehyde (PubChem CID 142843022) has the molecular formula C23H30F2N2O and a molecular weight of 388.50 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-1-methyl-2-phenyl-2,5-dihydropyrrole;N,2-dimethylpropan-1-amine;formaldehyde.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)-1-methyl-2-phenyl-2,5-dihydropyrrole;N,2-dimethylpropan-1-amine;formaldehyde
PubChem CID142843022
Molecular FormulaC23H30F2N2O
Molecular Weight388.50 g/mol
Exact Mass388.23
IUPAC Name4-(2,5-difluorophenyl)-1-methyl-2-phenyl-2,5-dihydropyrrole;N,2-dimethylpropan-1-amine;formaldehyde
SMILESC=O.CN1CC(c2cc(F)ccc2F)=CC1c1ccccc1.CNCC(C)C
InChIInChI=1S/C17H15F2N.C5H13N.CH2O/c1-20-11-13(15-10-14(18)7-8-16(15)19)9-17(20)12-5-3-2-4-6-12;1-5(2)4-6-3;1-2/h2-10,17H,11H2,1H3;5-6H,4H2,1-3H3;1H2
InChIKeyNVPFLZFPLCSLLE-UHFFFAOYSA-N
XLogP4.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-(2,5-difluorophenyl)-N-(2-methylpropyl)-2-phenyl-2,5-dihydropyrrole-1-carboxamide
CID 160837602
4-(2,5-difluorophenyl)-1-methyl-2-(3-methylphenyl)-2,5-dihydropyrrole
CID 142843060
3-[4-(2,5-difluorophenyl)-1-methyl-2,5-dihydropyrrol-2-yl]phenol
CID 142843142
2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-N-propan-2-ylacetamide
CID 58641402
(2S)-4-(2,5-difluorophenyl)-1-(2-ethylsulfonylethyl)-2-phenyl-2,5-dihydropyrrole
CID 58641378
2-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-N-propan-2-ylbutanamide
CID 68897092
(2R)-2-amino-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-3-methylbutan-1-one
CID 24901495
(3S)-3-amino-4-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-1-hydroxybutan-2-one
CID 91593238
3-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-N-ethylprop-1-en-2-amine
CID 142842990
2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]butanamide
CID 142842983
(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

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-1-methyl-2-phenyl-2,5-dihydropyrrole;N,2-dimethylpropan-1-amine;formaldehyde?
The IUPAC name of 4-(2,5-difluorophenyl)-1-methyl-2-phenyl-2,5-dihydropyrrole;N,2-dimethylpropan-1-amine;formaldehyde (CID 142843022) is 4-(2,5-difluorophenyl)-1-methyl-2-phenyl-2,5-dihydropyrrole;N,2-dimethylpropan-1-amine;formaldehyde.
What is the SMILES notation for 4-(2,5-difluorophenyl)-1-methyl-2-phenyl-2,5-dihydropyrrole;N,2-dimethylpropan-1-amine;formaldehyde?
The canonical SMILES for 4-(2,5-difluorophenyl)-1-methyl-2-phenyl-2,5-dihydropyrrole;N,2-dimethylpropan-1-amine;formaldehyde is C=O.CN1CC(c2cc(F)ccc2F)=CC1c1ccccc1.CNCC(C)C.
What is the InChIKey of 4-(2,5-difluorophenyl)-1-methyl-2-phenyl-2,5-dihydropyrrole;N,2-dimethylpropan-1-amine;formaldehyde?
The InChIKey is NVPFLZFPLCSLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N.C5H13N.CH2O/c1-20-11-13(15-10-14(18)7-8-16(15)19)9-17(20)12-5-3-2-4-6-12;1-5(2)4-6-3;1-2/h2-10,17H,11H2,1H3;5-6H,4H2,1-3H3;1H2.
What are the key properties of 4-(2,5-difluorophenyl)-1-methyl-2-phenyl-2,5-dihydropyrrole;N,2-dimethylpropan-1-amine;formaldehyde?
4-(2,5-difluorophenyl)-1-methyl-2-phenyl-2,5-dihydropyrrole;N,2-dimethylpropan-1-amine;formaldehyde has a molecular weight of 388.50 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluorophenyl)-1-methyl-2-phenyl-2,5-dihydropyrrole;N,2-dimethylpropan-1-amine;formaldehyde is sourced from PubChem (CID 142843022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).