(2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide

C24H29F3N4O2S — CID 143879803

IUPAC(2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@H](Nc1nc(-c2ccc(C(F)(F)F)cc2)cs1)C(=O)N1CCC[C@H]1C(=O)NC1CC1
InChIInChI=1S/C24H29F3N4O2S/c1-23(2,3)19(21(33)31-12-4-5-18(31)20(32)28-16-10-11-16)30-22-29-17(13-34-22)14-6-8-15(9-7-14)24(25,26)27/h6-9,13,16,18-19H,4-5,10-12H2,1-3H3,(H,28,32)(H,29,30)/t18-,19+/m0/s1
InChIKeyLBMXEHGJKHHFLE-RBUKOAKNSA-N
MW494.58 g/mol
LogP4.93
Rot. Bonds6

About (2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide

(2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 143879803) has the molecular formula C24H29F3N4O2S and a molecular weight of 494.58 g/mol. Its IUPAC name is (2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide
PubChem CID143879803
Molecular FormulaC24H29F3N4O2S
Molecular Weight494.58 g/mol
Exact Mass494.20
IUPAC Name(2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@H](Nc1nc(-c2ccc(C(F)(F)F)cc2)cs1)C(=O)N1CCC[C@H]1C(=O)NC1CC1
InChIInChI=1S/C24H29F3N4O2S/c1-23(2,3)19(21(33)31-12-4-5-18(31)20(32)28-16-10-11-16)30-22-29-17(13-34-22)14-6-8-15(9-7-14)24(25,26)27/h6-9,13,16,18-19H,4-5,10-12H2,1-3H3,(H,28,32)(H,29,30)/t18-,19+/m0/s1
InChIKeyLBMXEHGJKHHFLE-RBUKOAKNSA-N
XLogP4.93
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-(1-methylbenzimidazol-2-yl)-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 143879813
(2S)-N-[(2S)-2-ethenylcyclopropyl]-1-[(2S)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143879768
acetylene;7-chloro-4-methoxy-2H-isoquinolin-1-one;(2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide;N-cyclopropylsulfonylformamide;ethene
CID 143879802
3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanal
CID 174721637
(2S)-N-cyclohexyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxamide
CID 110285809
2-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 59140914
(4-fluorophenyl)methyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 74316688
(2S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 59140919
1-N-benzyl-2-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 76582843
2-[[4-[4-(cyclopropylsulfamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 140519327
1-[2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143977720
2-N-cyclopropyl-1-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-1,2-dicarboxamide
CID 112835151

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide (CID 143879803) is (2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide is CC(C)(C)[C@H](Nc1nc(-c2ccc(C(F)(F)F)cc2)cs1)C(=O)N1CCC[C@H]1C(=O)NC1CC1.
What is the InChIKey of (2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is LBMXEHGJKHHFLE-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H29F3N4O2S/c1-23(2,3)19(21(33)31-12-4-5-18(31)20(32)28-16-10-11-16)30-22-29-17(13-34-22)14-6-8-15(9-7-14)24(25,26)27/h6-9,13,16,18-19H,4-5,10-12H2,1-3H3,(H,28,32)(H,29,30)/t18-,19+/m0/s1.
What are the key properties of (2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide?
(2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 494.58 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopropyl-1-[(2S)-3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143879803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).