(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N,N-diethylmorpholine-4-carboxamide

C16H25F3N4O2 — CID 97346709

IUPAC(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N,N-diethylmorpholine-4-carboxamide
SMILESCCN(CC)C(=O)N1CCOC[C@@H]1c1c(C)nn(CC(F)(F)F)c1C
InChIInChI=1S/C16H25F3N4O2/c1-5-21(6-2)15(24)22-7-8-25-9-13(22)14-11(3)20-23(12(14)4)10-16(17,18)19/h13H,5-10H2,1-4H3/t13-/m1/s1
InChIKeyJKSOPLZZPAAUCM-CYBMUJFWSA-N
MW362.40 g/mol
LogP2.90
Rot. Bonds4

About (3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N,N-diethylmorpholine-4-carboxamide

(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N,N-diethylmorpholine-4-carboxamide (PubChem CID 97346709) has the molecular formula C16H25F3N4O2 and a molecular weight of 362.40 g/mol. Its IUPAC name is (3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N,N-diethylmorpholine-4-carboxamide.

Molecular Properties

Compound Name(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N,N-diethylmorpholine-4-carboxamide
PubChem CID97346709
Molecular FormulaC16H25F3N4O2
Molecular Weight362.40 g/mol
Exact Mass362.19
IUPAC Name(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N,N-diethylmorpholine-4-carboxamide
SMILESCCN(CC)C(=O)N1CCOC[C@@H]1c1c(C)nn(CC(F)(F)F)c1C
InChIInChI=1S/C16H25F3N4O2/c1-5-21(6-2)15(24)22-7-8-25-9-13(22)14-11(3)20-23(12(14)4)10-16(17,18)19/h13H,5-10H2,1-4H3/t13-/m1/s1
InChIKeyJKSOPLZZPAAUCM-CYBMUJFWSA-N
XLogP2.90
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N,N-diethylmorpholine-4-carboxamide?
The IUPAC name of (3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N,N-diethylmorpholine-4-carboxamide (CID 97346709) is (3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N,N-diethylmorpholine-4-carboxamide.
What is the SMILES notation for (3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N,N-diethylmorpholine-4-carboxamide?
The canonical SMILES for (3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N,N-diethylmorpholine-4-carboxamide is CCN(CC)C(=O)N1CCOC[C@@H]1c1c(C)nn(CC(F)(F)F)c1C.
What is the InChIKey of (3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N,N-diethylmorpholine-4-carboxamide?
The InChIKey is JKSOPLZZPAAUCM-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H25F3N4O2/c1-5-21(6-2)15(24)22-7-8-25-9-13(22)14-11(3)20-23(12(14)4)10-16(17,18)19/h13H,5-10H2,1-4H3/t13-/m1/s1.
What are the key properties of (3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N,N-diethylmorpholine-4-carboxamide?
(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N,N-diethylmorpholine-4-carboxamide has a molecular weight of 362.40 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N,N-diethylmorpholine-4-carboxamide is sourced from PubChem (CID 97346709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).