(2S)-2-[4-[(E)-2-cyanoethenyl]phenyl]-2-cyclopentyl-N-[5-(cyclopropylmethyl)-2-fluorophenyl]acetamide

C26H27FN2O — CID 118091167

IUPAC(2S)-2-[4-[(E)-2-cyanoethenyl]phenyl]-2-cyclopentyl-N-[5-(cyclopropylmethyl)-2-fluorophenyl]acetamide
SMILESN#C/C=C/c1ccc([C@@H](C(=O)Nc2cc(CC3CC3)ccc2F)C2CCCC2)cc1
InChIInChI=1S/C26H27FN2O/c27-23-14-11-20(16-19-7-8-19)17-24(23)29-26(30)25(21-5-1-2-6-21)22-12-9-18(10-13-22)4-3-15-28/h3-4,9-14,17,19,21,25H,1-2,5-8,16H2,(H,29,30)/b4-3+/t25-/m0/s1
InChIKeyHPBWXJVVSCKBOF-MQRYDUTKSA-N
MW402.51 g/mol
LogP6.23
Rot. Bonds7

About (2S)-2-[4-[(E)-2-cyanoethenyl]phenyl]-2-cyclopentyl-N-[5-(cyclopropylmethyl)-2-fluorophenyl]acetamide

(2S)-2-[4-[(E)-2-cyanoethenyl]phenyl]-2-cyclopentyl-N-[5-(cyclopropylmethyl)-2-fluorophenyl]acetamide (PubChem CID 118091167) has the molecular formula C26H27FN2O and a molecular weight of 402.51 g/mol. Its IUPAC name is (2S)-2-[4-[(E)-2-cyanoethenyl]phenyl]-2-cyclopentyl-N-[5-(cyclopropylmethyl)-2-fluorophenyl]acetamide.

Molecular Properties

Compound Name(2S)-2-[4-[(E)-2-cyanoethenyl]phenyl]-2-cyclopentyl-N-[5-(cyclopropylmethyl)-2-fluorophenyl]acetamide
PubChem CID118091167
Molecular FormulaC26H27FN2O
Molecular Weight402.51 g/mol
Exact Mass402.21
IUPAC Name(2S)-2-[4-[(E)-2-cyanoethenyl]phenyl]-2-cyclopentyl-N-[5-(cyclopropylmethyl)-2-fluorophenyl]acetamide
SMILESN#C/C=C/c1ccc([C@@H](C(=O)Nc2cc(CC3CC3)ccc2F)C2CCCC2)cc1
InChIInChI=1S/C26H27FN2O/c27-23-14-11-20(16-19-7-8-19)17-24(23)29-26(30)25(21-5-1-2-6-21)22-12-9-18(10-13-22)4-3-15-28/h3-4,9-14,17,19,21,25H,1-2,5-8,16H2,(H,29,30)/b4-3+/t25-/m0/s1
InChIKeyHPBWXJVVSCKBOF-MQRYDUTKSA-N
XLogP6.23
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.51
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(4-chlorophenyl)-2-cyclopentyl-N-[2-fluoro-5-[(1-methylcyclopropyl)methyl]phenyl]acetamide
CID 67957933
(2S)-2-cyclopentyl-N-[3-(cyclopropylmethyl)phenyl]-2-(4-methylphenyl)acetamide
CID 118091164
2-cyclopentyl-N-[3-(cyclopropylmethyl)phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 118091125
carbonic acid;2-[4-[(5-chloro-2-oxo-1-pyridinyl)methyl]phenyl]-2-cyclopentyl-N-[3-(cyclopropylmethyl)phenyl]acetamide
CID 68752735
carbonic acid;(2S)-2-(4-chloro-2-fluorophenyl)-2-cyclopentyl-N-[3-(cyclopropylmethyl)phenyl]acetamide
CID 118091048
1-[[3-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]acetyl]amino]-4-fluorophenyl]methyl]cyclopropane-1-carboxylic acid
CID 70143208
2-cyclopentyl-N-[3-(cyclopropylmethyl)phenyl]-2-[4-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]acetamide
CID 68751327
(2R)-N-(cyanomethyl)-2-cyclohexyl-2-phenylacetamide
CID 125465712
3-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-fluorobenzoic acid
CID 63996542
carbonic acid;(2S,3R)-2-(4-chlorophenyl)-N-[2-cyclopropyl-5-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methylbutanamide
CID 118091026
2-cyclopentyl-N,2-diphenylacetamide
CID 2794045
[3-[[2-(4-chlorophenyl)-2-cyclopentylacetyl]amino]phenyl]methyl cyclopropanecarboxylate
CID 174698422

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(E)-2-cyanoethenyl]phenyl]-2-cyclopentyl-N-[5-(cyclopropylmethyl)-2-fluorophenyl]acetamide?
The IUPAC name of (2S)-2-[4-[(E)-2-cyanoethenyl]phenyl]-2-cyclopentyl-N-[5-(cyclopropylmethyl)-2-fluorophenyl]acetamide (CID 118091167) is (2S)-2-[4-[(E)-2-cyanoethenyl]phenyl]-2-cyclopentyl-N-[5-(cyclopropylmethyl)-2-fluorophenyl]acetamide.
What is the SMILES notation for (2S)-2-[4-[(E)-2-cyanoethenyl]phenyl]-2-cyclopentyl-N-[5-(cyclopropylmethyl)-2-fluorophenyl]acetamide?
The canonical SMILES for (2S)-2-[4-[(E)-2-cyanoethenyl]phenyl]-2-cyclopentyl-N-[5-(cyclopropylmethyl)-2-fluorophenyl]acetamide is N#C/C=C/c1ccc([C@@H](C(=O)Nc2cc(CC3CC3)ccc2F)C2CCCC2)cc1.
What is the InChIKey of (2S)-2-[4-[(E)-2-cyanoethenyl]phenyl]-2-cyclopentyl-N-[5-(cyclopropylmethyl)-2-fluorophenyl]acetamide?
The InChIKey is HPBWXJVVSCKBOF-MQRYDUTKSA-N. The full InChI is InChI=1S/C26H27FN2O/c27-23-14-11-20(16-19-7-8-19)17-24(23)29-26(30)25(21-5-1-2-6-21)22-12-9-18(10-13-22)4-3-15-28/h3-4,9-14,17,19,21,25H,1-2,5-8,16H2,(H,29,30)/b4-3+/t25-/m0/s1.
What are the key properties of (2S)-2-[4-[(E)-2-cyanoethenyl]phenyl]-2-cyclopentyl-N-[5-(cyclopropylmethyl)-2-fluorophenyl]acetamide?
(2S)-2-[4-[(E)-2-cyanoethenyl]phenyl]-2-cyclopentyl-N-[5-(cyclopropylmethyl)-2-fluorophenyl]acetamide has a molecular weight of 402.51 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(E)-2-cyanoethenyl]phenyl]-2-cyclopentyl-N-[5-(cyclopropylmethyl)-2-fluorophenyl]acetamide is sourced from PubChem (CID 118091167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).