N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]morpholine-4-carboxamide

C18H20F3N5O3 — CID 66687037

IUPACN-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]morpholine-4-carboxamide
SMILESO=C(NCCNC(=O)N1CCOCC1)c1cn(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C18H20F3N5O3/c19-18(20,21)15-14(12-26(24-15)13-4-2-1-3-5-13)16(27)22-6-7-23-17(28)25-8-10-29-11-9-25/h1-5,12H,6-11H2,(H,22,27)(H,23,28)
InChIKeyQOKULIRQDMUFGR-UHFFFAOYSA-N
MW411.38 g/mol
LogP1.66
Rot. Bonds5

About N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]morpholine-4-carboxamide

N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]morpholine-4-carboxamide (PubChem CID 66687037) has the molecular formula C18H20F3N5O3 and a molecular weight of 411.38 g/mol. Its IUPAC name is N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]morpholine-4-carboxamide
PubChem CID66687037
Molecular FormulaC18H20F3N5O3
Molecular Weight411.38 g/mol
Exact Mass411.15
IUPAC NameN-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]morpholine-4-carboxamide
SMILESO=C(NCCNC(=O)N1CCOCC1)c1cn(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C18H20F3N5O3/c19-18(20,21)15-14(12-26(24-15)13-4-2-1-3-5-13)16(27)22-6-7-23-17(28)25-8-10-29-11-9-25/h1-5,12H,6-11H2,(H,22,27)(H,23,28)
InChIKeyQOKULIRQDMUFGR-UHFFFAOYSA-N
XLogP1.66
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]morpholine-4-carboxamide?
The IUPAC name of N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]morpholine-4-carboxamide (CID 66687037) is N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]morpholine-4-carboxamide?
The canonical SMILES for N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]morpholine-4-carboxamide is O=C(NCCNC(=O)N1CCOCC1)c1cn(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]morpholine-4-carboxamide?
The InChIKey is QOKULIRQDMUFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O3/c19-18(20,21)15-14(12-26(24-15)13-4-2-1-3-5-13)16(27)22-6-7-23-17(28)25-8-10-29-11-9-25/h1-5,12H,6-11H2,(H,22,27)(H,23,28).
What are the key properties of N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]morpholine-4-carboxamide?
N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]morpholine-4-carboxamide has a molecular weight of 411.38 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]morpholine-4-carboxamide is sourced from PubChem (CID 66687037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).