(3R,5R)-N-[(3-chlorophenyl)methyl]-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide

C23H23ClFN3OS — CID 134807313

IUPAC(3R,5R)-N-[(3-chlorophenyl)methyl]-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
SMILESCc1nc(CN2C[C@H](C(=O)NCc3cccc(Cl)c3)C[C@@H]2c2ccc(F)cc2)cs1
InChIInChI=1S/C23H23ClFN3OS/c1-15-27-21(14-30-15)13-28-12-18(10-22(28)17-5-7-20(25)8-6-17)23(29)26-11-16-3-2-4-19(24)9-16/h2-9,14,18,22H,10-13H2,1H3,(H,26,29)/t18-,22-/m1/s1
InChIKeyVJGUHCMOXZENAC-XMSQKQJNSA-N
MW443.98 g/mol
LogP5.12
Rot. Bonds6

About (3R,5R)-N-[(3-chlorophenyl)methyl]-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide

(3R,5R)-N-[(3-chlorophenyl)methyl]-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide (PubChem CID 134807313) has the molecular formula C23H23ClFN3OS and a molecular weight of 443.98 g/mol. Its IUPAC name is (3R,5R)-N-[(3-chlorophenyl)methyl]-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5R)-N-[(3-chlorophenyl)methyl]-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
PubChem CID134807313
Molecular FormulaC23H23ClFN3OS
Molecular Weight443.98 g/mol
Exact Mass443.12
IUPAC Name(3R,5R)-N-[(3-chlorophenyl)methyl]-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
SMILESCc1nc(CN2C[C@H](C(=O)NCc3cccc(Cl)c3)C[C@@H]2c2ccc(F)cc2)cs1
InChIInChI=1S/C23H23ClFN3OS/c1-15-27-21(14-30-15)13-28-12-18(10-22(28)17-5-7-20(25)8-6-17)23(29)26-11-16-3-2-4-19(24)9-16/h2-9,14,18,22H,10-13H2,1H3,(H,26,29)/t18-,22-/m1/s1
InChIKeyVJGUHCMOXZENAC-XMSQKQJNSA-N
XLogP5.12
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.98
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2-chloro-4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
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(2S,4S)-1-[(2S)-2-amino-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 76311139
N-[2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]ethyl]benzamide
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(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-phenylpyrrolidine-3-carboxamide
CID 134805421
1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]-3-methyl-N-propylpyrrolidine-3-carboxamide
CID 46948328
(2S,4R)-4-fluoro-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139712
8-(3-Chlorophenyl)-3,5-dimethyl-13-(4-methyl-1,3-thiazol-2-yl)-3,5,9,12-tetrazatricyclo[7.4.0.02,7]tridecane-4,6-dione
CID 126842537
2-[1-(2-chloro-4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
CID 24818952
2-[1-(4-chloro-3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
CID 24790285
2-[1-(2-chloro-4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]acetamide
CID 24793110
N-[[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]-(3,4-difluorophenyl)methyl]acetamide
CID 46942758
N-[1-[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]-1-phenylethyl]acetamide
CID 46942800

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-N-[(3-chlorophenyl)methyl]-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,5R)-N-[(3-chlorophenyl)methyl]-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide (CID 134807313) is (3R,5R)-N-[(3-chlorophenyl)methyl]-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,5R)-N-[(3-chlorophenyl)methyl]-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,5R)-N-[(3-chlorophenyl)methyl]-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide is Cc1nc(CN2C[C@H](C(=O)NCc3cccc(Cl)c3)C[C@@H]2c2ccc(F)cc2)cs1.
What is the InChIKey of (3R,5R)-N-[(3-chlorophenyl)methyl]-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is VJGUHCMOXZENAC-XMSQKQJNSA-N. The full InChI is InChI=1S/C23H23ClFN3OS/c1-15-27-21(14-30-15)13-28-12-18(10-22(28)17-5-7-20(25)8-6-17)23(29)26-11-16-3-2-4-19(24)9-16/h2-9,14,18,22H,10-13H2,1H3,(H,26,29)/t18-,22-/m1/s1.
What are the key properties of (3R,5R)-N-[(3-chlorophenyl)methyl]-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide?
(3R,5R)-N-[(3-chlorophenyl)methyl]-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 443.98 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-N-[(3-chlorophenyl)methyl]-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134807313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).