N-(5-oxo-1,2-dihydropyrazol-3-yl)-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide

C22H20F3N5O3 — CID 66876152

IUPACN-(5-oxo-1,2-dihydropyrazol-3-yl)-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide
SMILESO=C(Nc1cc(=O)[nH][nH]1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIInChI=1S/C22H20F3N5O3/c23-22(24,25)16-4-5-20(26-13-16)33-17-3-1-2-15(11-17)10-14-6-8-30(9-7-14)21(32)27-18-12-19(31)29-28-18/h1-5,10-13H,6-9H2,(H3,27,28,29,31,32)
InChIKeyAGNONNHEOWRLKM-UHFFFAOYSA-N
MW459.43 g/mol
LogP4.62
Rot. Bonds4

About N-(5-oxo-1,2-dihydropyrazol-3-yl)-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide

N-(5-oxo-1,2-dihydropyrazol-3-yl)-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide (PubChem CID 66876152) has the molecular formula C22H20F3N5O3 and a molecular weight of 459.43 g/mol. Its IUPAC name is N-(5-oxo-1,2-dihydropyrazol-3-yl)-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(5-oxo-1,2-dihydropyrazol-3-yl)-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide
PubChem CID66876152
Molecular FormulaC22H20F3N5O3
Molecular Weight459.43 g/mol
Exact Mass459.15
IUPAC NameN-(5-oxo-1,2-dihydropyrazol-3-yl)-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide
SMILESO=C(Nc1cc(=O)[nH][nH]1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIInChI=1S/C22H20F3N5O3/c23-22(24,25)16-4-5-20(26-13-16)33-17-3-1-2-15(11-17)10-14-6-8-30(9-7-14)21(32)27-18-12-19(31)29-28-18/h1-5,10-13H,6-9H2,(H3,27,28,29,31,32)
InChIKeyAGNONNHEOWRLKM-UHFFFAOYSA-N
XLogP4.62
TPSA103.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-oxo-1,2-dihydropyrazol-3-yl)-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide?
The IUPAC name of N-(5-oxo-1,2-dihydropyrazol-3-yl)-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide (CID 66876152) is N-(5-oxo-1,2-dihydropyrazol-3-yl)-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide.
What is the SMILES notation for N-(5-oxo-1,2-dihydropyrazol-3-yl)-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide?
The canonical SMILES for N-(5-oxo-1,2-dihydropyrazol-3-yl)-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide is O=C(Nc1cc(=O)[nH][nH]1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1.
What is the InChIKey of N-(5-oxo-1,2-dihydropyrazol-3-yl)-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide?
The InChIKey is AGNONNHEOWRLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3/c23-22(24,25)16-4-5-20(26-13-16)33-17-3-1-2-15(11-17)10-14-6-8-30(9-7-14)21(32)27-18-12-19(31)29-28-18/h1-5,10-13H,6-9H2,(H3,27,28,29,31,32).
What are the key properties of N-(5-oxo-1,2-dihydropyrazol-3-yl)-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide?
N-(5-oxo-1,2-dihydropyrazol-3-yl)-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide has a molecular weight of 459.43 g/mol, XLogP of 4.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-oxo-1,2-dihydropyrazol-3-yl)-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide is sourced from PubChem (CID 66876152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).