(2S)-1-[3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carbonitrile

C25H19F3N2O2 — CID 67150366

IUPAC(2S)-1-[3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3F)cc2)c1
InChIInChI=1S/C25H19F3N2O2/c26-22-13-24(28)23(27)12-21(22)17-6-8-20(9-7-17)32-15-16-3-1-4-18(11-16)25(31)30-10-2-5-19(30)14-29/h1,3-4,6-9,11-13,19H,2,5,10,15H2/t19-/m0/s1
InChIKeyCJFRTQFAWJWRKL-IBGZPJMESA-N
MW436.43 g/mol
LogP5.48
Rot. Bonds5

About (2S)-1-[3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carbonitrile

(2S)-1-[3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carbonitrile (PubChem CID 67150366) has the molecular formula C25H19F3N2O2 and a molecular weight of 436.43 g/mol. Its IUPAC name is (2S)-1-[3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carbonitrile
PubChem CID67150366
Molecular FormulaC25H19F3N2O2
Molecular Weight436.43 g/mol
Exact Mass436.14
IUPAC Name(2S)-1-[3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3F)cc2)c1
InChIInChI=1S/C25H19F3N2O2/c26-22-13-24(28)23(27)12-21(22)17-6-8-20(9-7-17)32-15-16-3-1-4-18(11-16)25(31)30-10-2-5-19(30)14-29/h1,3-4,6-9,11-13,19H,2,5,10,15H2/t19-/m0/s1
InChIKeyCJFRTQFAWJWRKL-IBGZPJMESA-N
XLogP5.48
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.43
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 67150374
(2S)-1-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 71565705
(2S)-1-[3-[(3-fluorophenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 119365906
[3-[(4-ethoxyphenoxy)methyl]phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 1012341
4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]benzonitrile
CID 111425141
3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzaldehyde
CID 58293982
[3-[(3-fluorophenoxy)methyl]phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119650326
4-[[3-(3-methylpyrrolidine-1-carbonyl)phenyl]methoxy]benzonitrile
CID 86957431
(2S)-1-[[3-[[4-(2,4-difluorophenyl)phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 58293916
1-[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 119355401
3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoic acid
CID 90384393
1-(6-bromonaphthalene-2-carbonyl)pyrrolidine-2-carbonitrile
CID 115353850

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carbonitrile (CID 67150366) is (2S)-1-[3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3F)cc2)c1.
What is the InChIKey of (2S)-1-[3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carbonitrile?
The InChIKey is CJFRTQFAWJWRKL-IBGZPJMESA-N. The full InChI is InChI=1S/C25H19F3N2O2/c26-22-13-24(28)23(27)12-21(22)17-6-8-20(9-7-17)32-15-16-3-1-4-18(11-16)25(31)30-10-2-5-19(30)14-29/h1,3-4,6-9,11-13,19H,2,5,10,15H2/t19-/m0/s1.
What are the key properties of (2S)-1-[3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carbonitrile?
(2S)-1-[3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carbonitrile has a molecular weight of 436.43 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[[4-(2,4,5-trifluorophenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 67150366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).