(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-2-carboxamide

C24H36F3N5O4 — CID 146151089

IUPAC(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1(O)CCCC(C(F)(F)F)C1)n1cc(C2CC2)nn1
InChIInChI=1S/C24H36F3N5O4/c1-22(2,3)19(32-12-17(29-30-32)14-6-7-14)21(35)31-11-16(33)9-18(31)20(34)28-13-23(36)8-4-5-15(10-23)24(25,26)27/h12,14-16,18-19,33,36H,4-11,13H2,1-3H3,(H,28,34)/t15?,16-,18+,19-,23?/m1/s1
InChIKeyQHENBJXRRJJBDS-DLGSMNFGSA-N
MW515.58 g/mol
LogP2.30
Rot. Bonds6

About (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 146151089) has the molecular formula C24H36F3N5O4 and a molecular weight of 515.58 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-2-carboxamide
PubChem CID146151089
Molecular FormulaC24H36F3N5O4
Molecular Weight515.58 g/mol
Exact Mass515.27
IUPAC Name(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1(O)CCCC(C(F)(F)F)C1)n1cc(C2CC2)nn1
InChIInChI=1S/C24H36F3N5O4/c1-22(2,3)19(32-12-17(29-30-32)14-6-7-14)21(35)31-11-16(33)9-18(31)20(34)28-13-23(36)8-4-5-15(10-23)24(25,26)27/h12,14-16,18-19,33,36H,4-11,13H2,1-3H3,(H,28,34)/t15?,16-,18+,19-,23?/m1/s1
InChIKeyQHENBJXRRJJBDS-DLGSMNFGSA-N
XLogP2.30
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(2,2-difluorospiro[2.4]heptan-1-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175941679
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[3-fluoro-1-(2-methylpropanoyl)azetidin-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146151527
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[[3-fluoro-1-(2-methylpropanoyl)azetidin-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175466290
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(5-oxo-2-phenylpyrrolidin-2-yl)methyl]pyrrolidine-2-carboxamide
CID 175465886
1-[(2S)-2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175465994
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-2-carboxamide
CID 175466612
N-[3,3-bis(hydroxymethyl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 169069046
(2S,4R)-N-[(1-benzyl-2-methylpyrrolidin-2-yl)methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146151266
(2S,4R)-N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 163387074
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175445039
tert-butyl 2-[[[(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4,4-difluoro-2-methylpyrrolidine-1-carboxylate
CID 146151563
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146150829

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-2-carboxamide (CID 146151089) is (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-2-carboxamide is CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1(O)CCCC(C(F)(F)F)C1)n1cc(C2CC2)nn1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is QHENBJXRRJJBDS-DLGSMNFGSA-N. The full InChI is InChI=1S/C24H36F3N5O4/c1-22(2,3)19(32-12-17(29-30-32)14-6-7-14)21(35)31-11-16(33)9-18(31)20(34)28-13-23(36)8-4-5-15(10-23)24(25,26)27/h12,14-16,18-19,33,36H,4-11,13H2,1-3H3,(H,28,34)/t15?,16-,18+,19-,23?/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 515.58 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146151089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).