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

C14H21F3N2O3 — CID 111459390

IUPACN-[(1-hydroxycyclohexyl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCC1(O)CCCCC1)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C14H21F3N2O3/c15-14(16,17)9-19-7-10(6-11(19)20)12(21)18-8-13(22)4-2-1-3-5-13/h10,22H,1-9H2,(H,18,21)
InChIKeyYJAKLTLQXFLLSU-UHFFFAOYSA-N
MW322.33 g/mol
LogP1.21
Rot. Bonds4

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

N-[(1-hydroxycyclohexyl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (PubChem CID 111459390) has the molecular formula C14H21F3N2O3 and a molecular weight of 322.33 g/mol. Its IUPAC name is N-[(1-hydroxycyclohexyl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1-hydroxycyclohexyl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
PubChem CID111459390
Molecular FormulaC14H21F3N2O3
Molecular Weight322.33 g/mol
Exact Mass322.15
IUPAC NameN-[(1-hydroxycyclohexyl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCC1(O)CCCCC1)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C14H21F3N2O3/c15-14(16,17)9-19-7-10(6-11(19)20)12(21)18-8-13(22)4-2-1-3-5-13/h10,22H,1-9H2,(H,18,21)
InChIKeyYJAKLTLQXFLLSU-UHFFFAOYSA-N
XLogP1.21
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxycyclohexyl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[(1-hydroxycyclohexyl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (CID 111459390) is N-[(1-hydroxycyclohexyl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(1-hydroxycyclohexyl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[(1-hydroxycyclohexyl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is O=C(NCC1(O)CCCCC1)C1CC(=O)N(CC(F)(F)F)C1.
What is the InChIKey of N-[(1-hydroxycyclohexyl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The InChIKey is YJAKLTLQXFLLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O3/c15-14(16,17)9-19-7-10(6-11(19)20)12(21)18-8-13(22)4-2-1-3-5-13/h10,22H,1-9H2,(H,18,21).
What are the key properties of N-[(1-hydroxycyclohexyl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
N-[(1-hydroxycyclohexyl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide has a molecular weight of 322.33 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxycyclohexyl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 111459390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).