N-(oxan-2-yloxy)-5-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carboxamide

C22H22F3N3O3S — CID 58657284

IUPACN-(oxan-2-yloxy)-5-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carboxamide
SMILESO=C(NOC1CCCCO1)c1ccc(-c2ccn(CCc3ccc(C(F)(F)F)cc3)n2)s1
InChIInChI=1S/C22H22F3N3O3S/c23-22(24,25)16-6-4-15(5-7-16)10-12-28-13-11-17(26-28)18-8-9-19(32-18)21(29)27-31-20-3-1-2-14-30-20/h4-9,11,13,20H,1-3,10,12,14H2,(H,27,29)
InChIKeyMFQNUGCFMQDHQM-UHFFFAOYSA-N
MW465.50 g/mol
LogP5.06
Rot. Bonds7

About N-(oxan-2-yloxy)-5-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carboxamide

N-(oxan-2-yloxy)-5-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carboxamide (PubChem CID 58657284) has the molecular formula C22H22F3N3O3S and a molecular weight of 465.50 g/mol. Its IUPAC name is N-(oxan-2-yloxy)-5-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(oxan-2-yloxy)-5-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carboxamide
PubChem CID58657284
Molecular FormulaC22H22F3N3O3S
Molecular Weight465.50 g/mol
Exact Mass465.13
IUPAC NameN-(oxan-2-yloxy)-5-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carboxamide
SMILESO=C(NOC1CCCCO1)c1ccc(-c2ccn(CCc3ccc(C(F)(F)F)cc3)n2)s1
InChIInChI=1S/C22H22F3N3O3S/c23-22(24,25)16-6-4-15(5-7-16)10-12-28-13-11-17(26-28)18-8-9-19(32-18)21(29)27-31-20-3-1-2-14-30-20/h4-9,11,13,20H,1-3,10,12,14H2,(H,27,29)
InChIKeyMFQNUGCFMQDHQM-UHFFFAOYSA-N
XLogP5.06
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.50
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(oxan-2-yloxy)-5-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carboxamide?
The IUPAC name of N-(oxan-2-yloxy)-5-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carboxamide (CID 58657284) is N-(oxan-2-yloxy)-5-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-(oxan-2-yloxy)-5-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-(oxan-2-yloxy)-5-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carboxamide is O=C(NOC1CCCCO1)c1ccc(-c2ccn(CCc3ccc(C(F)(F)F)cc3)n2)s1.
What is the InChIKey of N-(oxan-2-yloxy)-5-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carboxamide?
The InChIKey is MFQNUGCFMQDHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3S/c23-22(24,25)16-6-4-15(5-7-16)10-12-28-13-11-17(26-28)18-8-9-19(32-18)21(29)27-31-20-3-1-2-14-30-20/h4-9,11,13,20H,1-3,10,12,14H2,(H,27,29).
What are the key properties of N-(oxan-2-yloxy)-5-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carboxamide?
N-(oxan-2-yloxy)-5-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carboxamide has a molecular weight of 465.50 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-2-yloxy)-5-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 58657284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).