(2S,4R)-1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C28H32FN3O2S — CID 165138388

IUPAC(2S,4R)-1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1nc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)c(C)s1
InChIInChI=1S/C28H32FN3O2S/c1-17(2)20-10-12-22(13-11-20)27(21-8-6-5-7-9-21)31-28(34)25-14-23(29)16-32(25)26(33)15-24-18(3)35-19(4)30-24/h5-13,17,23,25,27H,14-16H2,1-4H3,(H,31,34)/t23-,25+,27+/m1/s1
InChIKeyUJTCHFOAMVQYHD-NIYJGHKDSA-N
MW493.65 g/mol
LogP5.27
Rot. Bonds7

About (2S,4R)-1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165138388) has the molecular formula C28H32FN3O2S and a molecular weight of 493.65 g/mol. Its IUPAC name is (2S,4R)-1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165138388
Molecular FormulaC28H32FN3O2S
Molecular Weight493.65 g/mol
Exact Mass493.22
IUPAC Name(2S,4R)-1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1nc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)c(C)s1
InChIInChI=1S/C28H32FN3O2S/c1-17(2)20-10-12-22(13-11-20)27(21-8-6-5-7-9-21)31-28(34)25-14-23(29)16-32(25)26(33)15-24-18(3)35-19(4)30-24/h5-13,17,23,25,27H,14-16H2,1-4H3,(H,31,34)/t23-,25+,27+/m1/s1
InChIKeyUJTCHFOAMVQYHD-NIYJGHKDSA-N
XLogP5.27
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-[2-(3-fluorophenyl)ethyl]-6-oxo-3-piperidinecarboxamide
CID 24817622
trans-(1S,2S)-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]-N-pyrrolidin-3-ylcyclopropane-1-carboxamide
CID 44409883
2-(4-tert-butylphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5-propan-2-yl-1,3-thiazole-4-carboxamide
CID 44526063
2-(4-tert-butylphenyl)-5-ethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
CID 44526064
(3R,5R)-5-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-phenylpyrrolidine-3-carboxamide
CID 134805421
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 118886738
(2S,4R)-4-fluoro-1-[2-(2-methyl-1,3-thiazol-5-yl)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165138342
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-[2-(1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139620
(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
N-(2-fluorophenyl)-2-[(2E)-5-methyl-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 6299942
N-(2-fluorophenyl)-2-[(2Z)-5-methyl-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 6536107
2-[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
CID 16188802

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165138388) is (2S,4R)-1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is Cc1nc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)cc2)c(C)s1.
What is the InChIKey of (2S,4R)-1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is UJTCHFOAMVQYHD-NIYJGHKDSA-N. The full InChI is InChI=1S/C28H32FN3O2S/c1-17(2)20-10-12-22(13-11-20)27(21-8-6-5-7-9-21)31-28(34)25-14-23(29)16-32(25)26(33)15-24-18(3)35-19(4)30-24/h5-13,17,23,25,27H,14-16H2,1-4H3,(H,31,34)/t23-,25+,27+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 493.65 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).