1-[(2S)-2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

C20H31F2N5O3 — CID 175465994

IUPAC1-[(2S)-2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CC(O)CN1C(=O)[C@@H](n1cc(C2CCC(F)(F)CC2)nn1)C(C)(C)C
InChIInChI=1S/C20H31F2N5O3/c1-19(2,3)16(18(30)26-10-13(28)9-15(26)17(29)23-4)27-11-14(24-25-27)12-5-7-20(21,22)8-6-12/h11-13,15-16,28H,5-10H2,1-4H3,(H,23,29)/t13?,15?,16-/m1/s1
InChIKeyXKZIOMDMLHWKFM-AVVWSFFYSA-N
MW427.50 g/mol
LogP1.87
Rot. Bonds4

About 1-[(2S)-2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

1-[(2S)-2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (PubChem CID 175465994) has the molecular formula C20H31F2N5O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 1-[(2S)-2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
PubChem CID175465994
Molecular FormulaC20H31F2N5O3
Molecular Weight427.50 g/mol
Exact Mass427.24
IUPAC Name1-[(2S)-2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CC(O)CN1C(=O)[C@@H](n1cc(C2CCC(F)(F)CC2)nn1)C(C)(C)C
InChIInChI=1S/C20H31F2N5O3/c1-19(2,3)16(18(30)26-10-13(28)9-15(26)17(29)23-4)27-11-14(24-25-27)12-5-7-20(21,22)8-6-12/h11-13,15-16,28H,5-10H2,1-4H3,(H,23,29)/t13?,15?,16-/m1/s1
InChIKeyXKZIOMDMLHWKFM-AVVWSFFYSA-N
XLogP1.87
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazol-4-yl]cyclohexane-1-carboxylate
CID 169068898
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(methylcarbamoyl)cyclohexyl]pyrrolidine-2-carboxamide
CID 146150903
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
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175445039
(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-[2-(4-cyclopentyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 163302859
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(3R,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]pyrrolidine-2-carboxamide
CID 175466016
N-[3,3-bis(hydroxymethyl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 169069046
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(2,2-dimethyl-1-pyrimidin-2-ylpropyl)-4-hydroxypyrrolidine-2-carboxamide
CID 146150974
(2S,4R)-N-(4-carbamoylcyclohexyl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 163387065
(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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2S)-2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (CID 175465994) is 1-[(2S)-2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2S)-2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2S)-2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is CNC(=O)C1CC(O)CN1C(=O)[C@@H](n1cc(C2CCC(F)(F)CC2)nn1)C(C)(C)C.
What is the InChIKey of 1-[(2S)-2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The InChIKey is XKZIOMDMLHWKFM-AVVWSFFYSA-N. The full InChI is InChI=1S/C20H31F2N5O3/c1-19(2,3)16(18(30)26-10-13(28)9-15(26)17(29)23-4)27-11-14(24-25-27)12-5-7-20(21,22)8-6-12/h11-13,15-16,28H,5-10H2,1-4H3,(H,23,29)/t13?,15?,16-/m1/s1.
What are the key properties of 1-[(2S)-2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
1-[(2S)-2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide has a molecular weight of 427.50 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 175465994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).