(2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-(pyridin-4-ylmethylamino)pyrrolidine-2-carboxamide

C22H29ClN4O — CID 126464877

IUPAC(2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-(pyridin-4-ylmethylamino)pyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@@H](NCc2ccncc2)CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H29ClN4O/c1-3-26(4-2)22(28)21-13-20(25-14-17-9-11-24-12-10-17)16-27(21)15-18-5-7-19(23)8-6-18/h5-12,20-21,25H,3-4,13-16H2,1-2H3/t20-,21+/m1/s1
InChIKeySTUBYVMWWUCZMQ-RTWAWAEBSA-N
MW400.95 g/mol
LogP3.34
Rot. Bonds8

About (2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-(pyridin-4-ylmethylamino)pyrrolidine-2-carboxamide

(2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-(pyridin-4-ylmethylamino)pyrrolidine-2-carboxamide (PubChem CID 126464877) has the molecular formula C22H29ClN4O and a molecular weight of 400.95 g/mol. Its IUPAC name is (2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-(pyridin-4-ylmethylamino)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-(pyridin-4-ylmethylamino)pyrrolidine-2-carboxamide
PubChem CID126464877
Molecular FormulaC22H29ClN4O
Molecular Weight400.95 g/mol
Exact Mass400.20
IUPAC Name(2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-(pyridin-4-ylmethylamino)pyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@@H](NCc2ccncc2)CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H29ClN4O/c1-3-26(4-2)22(28)21-13-20(25-14-17-9-11-24-12-10-17)16-27(21)15-18-5-7-19(23)8-6-18/h5-12,20-21,25H,3-4,13-16H2,1-2H3/t20-,21+/m1/s1
InChIKeySTUBYVMWWUCZMQ-RTWAWAEBSA-N
XLogP3.34
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-[(1-ethylpiperidin-4-yl)amino]pyrrolidine-2-carboxamide
CID 45244845
N-[(3S,5S)-5-(diethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]pyridine-4-carboxamide
CID 72924623
(2S,4S)-1-[(4-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45247023
(2S,4S)-1-[(2-chlorophenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N,N-dipropylpyrrolidine-2-carboxamide
CID 135307081
methyl 4-[[[(3R,5S)-1-[(4-chlorophenyl)methyl]-5-(2-methoxyethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate
CID 45251595
(2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307015
(2S,4R)-N-methyl-1-(pyridin-4-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 45249945
methyl (2S,4S)-1-[(4-chlorophenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxylate
CID 42436955
methyl 4-[[[(3S,5S)-1-[[4-(diethylamino)phenyl]methyl]-5-(pyridin-3-ylmethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate
CID 45247115
(2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 30726070
(2S,4S)-4-[(2-chlorophenyl)methylamino]-1-[[4-(diethylamino)phenyl]methyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 118756237
(3R)-N,N-diethyl-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 26457997

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-(pyridin-4-ylmethylamino)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-(pyridin-4-ylmethylamino)pyrrolidine-2-carboxamide (CID 126464877) is (2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-(pyridin-4-ylmethylamino)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-(pyridin-4-ylmethylamino)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-(pyridin-4-ylmethylamino)pyrrolidine-2-carboxamide is CCN(CC)C(=O)[C@@H]1C[C@@H](NCc2ccncc2)CN1Cc1ccc(Cl)cc1.
What is the InChIKey of (2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-(pyridin-4-ylmethylamino)pyrrolidine-2-carboxamide?
The InChIKey is STUBYVMWWUCZMQ-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H29ClN4O/c1-3-26(4-2)22(28)21-13-20(25-14-17-9-11-24-12-10-17)16-27(21)15-18-5-7-19(23)8-6-18/h5-12,20-21,25H,3-4,13-16H2,1-2H3/t20-,21+/m1/s1.
What are the key properties of (2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-(pyridin-4-ylmethylamino)pyrrolidine-2-carboxamide?
(2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-(pyridin-4-ylmethylamino)pyrrolidine-2-carboxamide has a molecular weight of 400.95 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(4-chlorophenyl)methyl]-N,N-diethyl-4-(pyridin-4-ylmethylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 126464877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).