N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

C12H18F3N3O3 — CID 120945140

IUPACN-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCC1CNCC1O)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C12H18F3N3O3/c13-12(14,15)6-18-5-7(1-10(18)20)11(21)17-3-8-2-16-4-9(8)19/h7-9,16,19H,1-6H2,(H,17,21)
InChIKeyMCSBDACIQOJIQD-UHFFFAOYSA-N
MW309.29 g/mol
LogP-0.91
Rot. Bonds4

About N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (PubChem CID 120945140) has the molecular formula C12H18F3N3O3 and a molecular weight of 309.29 g/mol. Its IUPAC name is N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
PubChem CID120945140
Molecular FormulaC12H18F3N3O3
Molecular Weight309.29 g/mol
Exact Mass309.13
IUPAC NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCC1CNCC1O)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C12H18F3N3O3/c13-12(14,15)6-18-5-7(1-10(18)20)11(21)17-3-8-2-16-4-9(8)19/h7-9,16,19H,1-6H2,(H,17,21)
InChIKeyMCSBDACIQOJIQD-UHFFFAOYSA-N
XLogP-0.91
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 120948451
1-(3,5-difluorophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 120943708
4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid
CID 43170784
5-oxo-N-piperidin-4-yl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 119389668
(3R)-N-[2-methyl-2-(2-methylphenyl)propyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 52843861
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 51078113
N-[(2R)-2-(ethylamino)propyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120652292
N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 120945493
5-oxo-1-(2,2,2-trifluoroethyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrrolidine-3-carboxamide
CID 120811957
(3R)-5-oxo-N-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 95130119
5-oxo-N-[(E)-3-phenylprop-2-enyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 75407299
N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxo-1-(4-propylphenyl)pyrrolidine-3-carboxamide
CID 120948417

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (CID 120945140) is N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is O=C(NCC1CNCC1O)C1CC(=O)N(CC(F)(F)F)C1.
What is the InChIKey of N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The InChIKey is MCSBDACIQOJIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O3/c13-12(14,15)6-18-5-7(1-10(18)20)11(21)17-3-8-2-16-4-9(8)19/h7-9,16,19H,1-6H2,(H,17,21).
What are the key properties of N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide has a molecular weight of 309.29 g/mol, XLogP of -0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120945140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).