(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2,5-dihydropyrrole-2-carboxamide

C25H20F4N2O3S — CID 66832445

IUPAC(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2,5-dihydropyrrole-2-carboxamide
SMILESO=C(NCc1cccc(-c2ccc(C(F)(F)F)cc2)c1)[C@@H]1C=CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H20F4N2O3S/c26-21-10-12-22(13-11-21)35(33,34)31-14-2-5-23(31)24(32)30-16-17-3-1-4-19(15-17)18-6-8-20(9-7-18)25(27,28)29/h1-13,15,23H,14,16H2,(H,30,32)/t23-/m0/s1
InChIKeyRIVDVFVWQRGFFA-QHCPKHFHSA-N
MW504.51 g/mol
LogP4.76
Rot. Bonds6

About (2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2,5-dihydropyrrole-2-carboxamide

(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2,5-dihydropyrrole-2-carboxamide (PubChem CID 66832445) has the molecular formula C25H20F4N2O3S and a molecular weight of 504.51 g/mol. Its IUPAC name is (2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2,5-dihydropyrrole-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2,5-dihydropyrrole-2-carboxamide
PubChem CID66832445
Molecular FormulaC25H20F4N2O3S
Molecular Weight504.51 g/mol
Exact Mass504.11
IUPAC Name(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2,5-dihydropyrrole-2-carboxamide
SMILESO=C(NCc1cccc(-c2ccc(C(F)(F)F)cc2)c1)[C@@H]1C=CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H20F4N2O3S/c26-21-10-12-22(13-11-21)35(33,34)31-14-2-5-23(31)24(32)30-16-17-3-1-4-19(15-17)18-6-8-20(9-7-18)25(27,28)29/h1-13,15,23H,14,16H2,(H,30,32)/t23-/m0/s1
InChIKeyRIVDVFVWQRGFFA-QHCPKHFHSA-N
XLogP4.76
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 102227962
1-(4-fluorophenyl)sulfonyl-N-[[3-(4-methoxyphenyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 75298437
N-[[3-(4-cyanophenyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 75298525
(2R)-2-[(4-fluorophenyl)sulfonylmethylamino]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]propanamide
CID 118222646
4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 90247860
1-(5-chlorothiophen-2-yl)sulfonyl-N-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide
CID 77193790
2-[(4-fluorophenyl)sulfonylamino]-3-methoxy-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]propanamide
CID 118222699
methyl 1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate
CID 122456120
1-(4-fluorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 27052613
(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 118413615
(2S)-2-[(4-fluorophenyl)sulfanyl-methylamino]-3-methyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide
CID 134300329
2-bromo-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 118222623

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2,5-dihydropyrrole-2-carboxamide?
The IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2,5-dihydropyrrole-2-carboxamide (CID 66832445) is (2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2,5-dihydropyrrole-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2,5-dihydropyrrole-2-carboxamide?
The canonical SMILES for (2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2,5-dihydropyrrole-2-carboxamide is O=C(NCc1cccc(-c2ccc(C(F)(F)F)cc2)c1)[C@@H]1C=CCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2,5-dihydropyrrole-2-carboxamide?
The InChIKey is RIVDVFVWQRGFFA-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H20F4N2O3S/c26-21-10-12-22(13-11-21)35(33,34)31-14-2-5-23(31)24(32)30-16-17-3-1-4-19(15-17)18-6-8-20(9-7-18)25(27,28)29/h1-13,15,23H,14,16H2,(H,30,32)/t23-/m0/s1.
What are the key properties of (2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2,5-dihydropyrrole-2-carboxamide?
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2,5-dihydropyrrole-2-carboxamide has a molecular weight of 504.51 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2,5-dihydropyrrole-2-carboxamide is sourced from PubChem (CID 66832445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).