N-(4-benzoylphenyl)-4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methylcyclohex-3-ene-1-carboxamide

C28H29FN4O3 — CID 70990831

IUPACN-(4-benzoylphenyl)-4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methylcyclohex-3-ene-1-carboxamide
SMILESCC1(C(=O)Nc2ccc(C(=O)c3ccccc3)cc2)CC=C(NCC(=O)N2C[C@@H](F)C[C@H]2C#N)CC1
InChIInChI=1S/C28H29FN4O3/c1-28(13-11-22(12-14-28)31-17-25(34)33-18-21(29)15-24(33)16-30)27(36)32-23-9-7-20(8-10-23)26(35)19-5-3-2-4-6-19/h2-11,21,24,31H,12-15,17-18H2,1H3,(H,32,36)/t21-,24-,28?/m0/s1
InChIKeyUPRDQWHWUQHKET-WAKFKJCDSA-N
MW488.56 g/mol
LogP3.98
Rot. Bonds7

About N-(4-benzoylphenyl)-4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methylcyclohex-3-ene-1-carboxamide

N-(4-benzoylphenyl)-4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methylcyclohex-3-ene-1-carboxamide (PubChem CID 70990831) has the molecular formula C28H29FN4O3 and a molecular weight of 488.56 g/mol. Its IUPAC name is N-(4-benzoylphenyl)-4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methylcyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-(4-benzoylphenyl)-4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methylcyclohex-3-ene-1-carboxamide
PubChem CID70990831
Molecular FormulaC28H29FN4O3
Molecular Weight488.56 g/mol
Exact Mass488.22
IUPAC NameN-(4-benzoylphenyl)-4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methylcyclohex-3-ene-1-carboxamide
SMILESCC1(C(=O)Nc2ccc(C(=O)c3ccccc3)cc2)CC=C(NCC(=O)N2C[C@@H](F)C[C@H]2C#N)CC1
InChIInChI=1S/C28H29FN4O3/c1-28(13-11-22(12-14-28)31-17-25(34)33-18-21(29)15-24(33)16-30)27(36)32-23-9-7-20(8-10-23)26(35)19-5-3-2-4-6-19/h2-11,21,24,31H,12-15,17-18H2,1H3,(H,32,36)/t21-,24-,28?/m0/s1
InChIKeyUPRDQWHWUQHKET-WAKFKJCDSA-N
XLogP3.98
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(4-benzoylphenyl)-4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methylcyclohex-3-ene-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methyl-N-(1-methylcyclopropyl)cyclohex-3-ene-1-carboxamide
CID 70990897
1-[2-[(1-amino-2-methylpropan-2-yl)amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 23111136
N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1,4-dimethylcyclohexane-1-carboxamide
CID 70990887
4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide
CID 89165722
(2S,4S)-1-[(3R)-3-amino-4-phenylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 118712764
4-fluoro-1-[2-[[1-(2-hydroxyacetyl)-4-methylpiperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 10336493
(2S,4S)-4-fluoro-1-[2-[2-(furan-2-yl)propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile
CID 44560141
(2S,4S)-4-fluoro-1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 46852738
6-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]ethylamino]pyridine-3-carboxamide
CID 44560252
4-[[2-[(4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide
CID 143088846
(2S,4S)-1-[2-[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 72721620
(2S,4S)-1-[2-[[1-[(4-cyanophenyl)methylamino]-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 44560283

Frequently Asked Questions

What is the IUPAC name of N-(4-benzoylphenyl)-4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methylcyclohex-3-ene-1-carboxamide?
The IUPAC name of N-(4-benzoylphenyl)-4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methylcyclohex-3-ene-1-carboxamide (CID 70990831) is N-(4-benzoylphenyl)-4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methylcyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-(4-benzoylphenyl)-4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methylcyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-(4-benzoylphenyl)-4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methylcyclohex-3-ene-1-carboxamide is CC1(C(=O)Nc2ccc(C(=O)c3ccccc3)cc2)CC=C(NCC(=O)N2C[C@@H](F)C[C@H]2C#N)CC1.
What is the InChIKey of N-(4-benzoylphenyl)-4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methylcyclohex-3-ene-1-carboxamide?
The InChIKey is UPRDQWHWUQHKET-WAKFKJCDSA-N. The full InChI is InChI=1S/C28H29FN4O3/c1-28(13-11-22(12-14-28)31-17-25(34)33-18-21(29)15-24(33)16-30)27(36)32-23-9-7-20(8-10-23)26(35)19-5-3-2-4-6-19/h2-11,21,24,31H,12-15,17-18H2,1H3,(H,32,36)/t21-,24-,28?/m0/s1.
What are the key properties of N-(4-benzoylphenyl)-4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methylcyclohex-3-ene-1-carboxamide?
N-(4-benzoylphenyl)-4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methylcyclohex-3-ene-1-carboxamide has a molecular weight of 488.56 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzoylphenyl)-4-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-methylcyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 70990831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).