N-[(3S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyanopyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide

C27H37ClN4O2 — CID 142692872

IUPACN-[(3S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyanopyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide
SMILESCC1CCC(N(C(=O)C(C)C)[C@H]2CCN(C(=O)[C@@H]3CN(C#N)C[C@H]3c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C27H37ClN4O2/c1-18(2)26(33)32(22-10-4-19(3)5-11-22)23-12-13-31(14-23)27(34)25-16-30(17-29)15-24(25)20-6-8-21(28)9-7-20/h6-9,18-19,22-25H,4-5,10-16H2,1-3H3/t19?,22?,23-,24-,25+/m0/s1
InChIKeyPGOZWNHNUUDWOK-SGYKDTCTSA-N
MW485.07 g/mol
LogP4.50
Rot. Bonds5

About N-[(3S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyanopyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide

N-[(3S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyanopyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide (PubChem CID 142692872) has the molecular formula C27H37ClN4O2 and a molecular weight of 485.07 g/mol. Its IUPAC name is N-[(3S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyanopyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide.

Molecular Properties

Compound NameN-[(3S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyanopyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide
PubChem CID142692872
Molecular FormulaC27H37ClN4O2
Molecular Weight485.07 g/mol
Exact Mass484.26
IUPAC NameN-[(3S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyanopyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide
SMILESCC1CCC(N(C(=O)C(C)C)[C@H]2CCN(C(=O)[C@@H]3CN(C#N)C[C@H]3c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C27H37ClN4O2/c1-18(2)26(33)32(22-10-4-19(3)5-11-22)23-12-13-31(14-23)27(34)25-16-30(17-29)15-24(25)20-6-8-21(28)9-7-20/h6-9,18-19,22-25H,4-5,10-16H2,1-3H3/t19?,22?,23-,24-,25+/m0/s1
InChIKeyPGOZWNHNUUDWOK-SGYKDTCTSA-N
XLogP4.50
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.07
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

N-[1-[1-carbamimidoyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide
CID 69000401
N-[(3S)-1-[(3S,4R)-1-carbamimidoyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide
CID 66970972
[2-(4-chlorophenyl)cyclopropyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110022900
(3S)-3-(4-chlorophenyl)-4-[(3S)-3-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]pyrrolidine-1-carbonyl]-N-ethylpyrrolidine-1-carboxamide
CID 24826434
N-[(3R)-1-[(1S,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 129425838
[3-(4-chlorophenyl)pyrrolidin-1-yl]-(2-methyloxolan-3-yl)methanone
CID 75497061
(4R)-4-(4-chlorophenyl)-3-N-methyl-3-N-[3-[(4-methylcyclohexyl)-(2-methylpropanoyl)amino]propyl]-1-N-(2,2,2-trifluoroethyl)pyrrolidine-1,3-dicarboxamide
CID 70798053
N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]-2,2-dimethyl-N-(4-methylcyclohexyl)propanamide;hydrochloride
CID 169431841
N-[1-[3-(4-chlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide
CID 11753741
(3R)-1-[(1R,2R)-2-(4-propan-2-ylphenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
CID 124682756
N-[(3S)-1-[(3S)-1-tert-butyl-2-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-cycloheptyl-3-hydroxy-2,2-dimethylpropanamide
CID 69044982
(2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4-methylcyclohexyl)-propanoylamino]pyrrolidine-2-carboxylic acid
CID 165023927

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyanopyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide?
The IUPAC name of N-[(3S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyanopyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide (CID 142692872) is N-[(3S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyanopyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide.
What is the SMILES notation for N-[(3S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyanopyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide?
The canonical SMILES for N-[(3S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyanopyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide is CC1CCC(N(C(=O)C(C)C)[C@H]2CCN(C(=O)[C@@H]3CN(C#N)C[C@H]3c3ccc(Cl)cc3)C2)CC1.
What is the InChIKey of N-[(3S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyanopyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide?
The InChIKey is PGOZWNHNUUDWOK-SGYKDTCTSA-N. The full InChI is InChI=1S/C27H37ClN4O2/c1-18(2)26(33)32(22-10-4-19(3)5-11-22)23-12-13-31(14-23)27(34)25-16-30(17-29)15-24(25)20-6-8-21(28)9-7-20/h6-9,18-19,22-25H,4-5,10-16H2,1-3H3/t19?,22?,23-,24-,25+/m0/s1.
What are the key properties of N-[(3S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyanopyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide?
N-[(3S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyanopyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide has a molecular weight of 485.07 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyanopyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide is sourced from PubChem (CID 142692872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).