(5S)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-5-methyl-1-propylpyrrolidine-2-carboxamide

C21H23Cl2FN2O — CID 145289480

IUPAC(5S)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-5-methyl-1-propylpyrrolidine-2-carboxamide
SMILESCCCN1C(C(=O)Nc2cccc(Cl)c2)C(c2cccc(Cl)c2F)C[C@@H]1C
InChIInChI=1S/C21H23Cl2FN2O/c1-3-10-26-13(2)11-17(16-8-5-9-18(23)19(16)24)20(26)21(27)25-15-7-4-6-14(22)12-15/h4-9,12-13,17,20H,3,10-11H2,1-2H3,(H,25,27)/t13-,17?,20?/m0/s1
InChIKeyIAVQGZFJVHQNDR-BUJKVIAWSA-N
MW409.33 g/mol
LogP5.73
Rot. Bonds5

About (5S)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-5-methyl-1-propylpyrrolidine-2-carboxamide

(5S)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-5-methyl-1-propylpyrrolidine-2-carboxamide (PubChem CID 145289480) has the molecular formula C21H23Cl2FN2O and a molecular weight of 409.33 g/mol. Its IUPAC name is (5S)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-5-methyl-1-propylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(5S)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-5-methyl-1-propylpyrrolidine-2-carboxamide
PubChem CID145289480
Molecular FormulaC21H23Cl2FN2O
Molecular Weight409.33 g/mol
Exact Mass408.12
IUPAC Name(5S)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-5-methyl-1-propylpyrrolidine-2-carboxamide
SMILESCCCN1C(C(=O)Nc2cccc(Cl)c2)C(c2cccc(Cl)c2F)C[C@@H]1C
InChIInChI=1S/C21H23Cl2FN2O/c1-3-10-26-13(2)11-17(16-8-5-9-18(23)19(16)24)20(26)21(27)25-15-7-4-6-14(22)12-15/h4-9,12-13,17,20H,3,10-11H2,1-2H3,(H,25,27)/t13-,17?,20?/m0/s1
InChIKeyIAVQGZFJVHQNDR-BUJKVIAWSA-N
XLogP5.73
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.33
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5R)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopentylmethyl)-5-(hydroxymethyl)pyrrolidine-2-carboxamide
CID 138646518
4-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-2-(3-fluoro-2,2-dimethylpropyl)pyrrolidine-3-carboxamide
CID 145021337
trans-(1R,2R)-N-(3-chlorophenyl)-2-phenylcyclopropane-1-carboxamide
CID 792382
4-N-(3-chlorophenyl)-1-N-propylcyclohexane-1,4-dicarboxamide
CID 109144371
methyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(3-methylbut-2-enyl)-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate
CID 154999339
ethyl 2-[4-[(3R,3aS,7aS)-3-(3-chloro-2-fluorophenyl)-2-[(3-chlorophenyl)carbamoyl]-1-(cyclopropylmethyl)-4-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]anilino]acetate
CID 146426388
6-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-[[2-(dihydroxymethyl)cyclopropyl]methyl]-4-[(3-ethoxyphenyl)methyl]-3a,5,6,6a-tetrahydro-2H-pyrrolo[3,2-d][1,3]oxazole-5-carboxamide
CID 123587834
3-[(3-chlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103549836
(2R,3R,3aS,7aS)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-1-(cyclopropylmethyl)-5-(4-methylsulfonyl-2-nitrophenyl)-4-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-c]pyridine-2-carboxamide
CID 129271282
2-[(3-chlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270444
3-(3-chloro-2-fluorophenyl)-4-N-(3-chlorophenyl)-2-N-methyl-1-azaspiro[4.5]decane-2,4-dicarboxamide
CID 146410775
4-N-(3-chlorophenyl)-1-N-(4-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150478

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-5-methyl-1-propylpyrrolidine-2-carboxamide?
The IUPAC name of (5S)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-5-methyl-1-propylpyrrolidine-2-carboxamide (CID 145289480) is (5S)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-5-methyl-1-propylpyrrolidine-2-carboxamide.
What is the SMILES notation for (5S)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-5-methyl-1-propylpyrrolidine-2-carboxamide?
The canonical SMILES for (5S)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-5-methyl-1-propylpyrrolidine-2-carboxamide is CCCN1C(C(=O)Nc2cccc(Cl)c2)C(c2cccc(Cl)c2F)C[C@@H]1C.
What is the InChIKey of (5S)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-5-methyl-1-propylpyrrolidine-2-carboxamide?
The InChIKey is IAVQGZFJVHQNDR-BUJKVIAWSA-N. The full InChI is InChI=1S/C21H23Cl2FN2O/c1-3-10-26-13(2)11-17(16-8-5-9-18(23)19(16)24)20(26)21(27)25-15-7-4-6-14(22)12-15/h4-9,12-13,17,20H,3,10-11H2,1-2H3,(H,25,27)/t13-,17?,20?/m0/s1.
What are the key properties of (5S)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-5-methyl-1-propylpyrrolidine-2-carboxamide?
(5S)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-5-methyl-1-propylpyrrolidine-2-carboxamide has a molecular weight of 409.33 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(3-chloro-2-fluorophenyl)-N-(3-chlorophenyl)-5-methyl-1-propylpyrrolidine-2-carboxamide is sourced from PubChem (CID 145289480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).