9-(4-chloropyridine-2-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide

C22H22ClF3N4O4 — CID 71679346

IUPAC9-(4-chloropyridine-2-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3cc(Cl)ccn3)CC2)C1
InChIInChI=1S/C22H22ClF3N4O4/c23-15-5-8-27-18(13-15)19(31)29-9-6-21(7-10-29)14-30(11-12-33-21)20(32)28-16-1-3-17(4-2-16)34-22(24,25)26/h1-5,8,13H,6-7,9-12,14H2,(H,28,32)
InChIKeyPZYPEGCFALLNPN-UHFFFAOYSA-N
MW498.89 g/mol
LogP4.17
Rot. Bonds3

About 9-(4-chloropyridine-2-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide

9-(4-chloropyridine-2-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide (PubChem CID 71679346) has the molecular formula C22H22ClF3N4O4 and a molecular weight of 498.89 g/mol. Its IUPAC name is 9-(4-chloropyridine-2-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide.

Molecular Properties

Compound Name9-(4-chloropyridine-2-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
PubChem CID71679346
Molecular FormulaC22H22ClF3N4O4
Molecular Weight498.89 g/mol
Exact Mass498.13
IUPAC Name9-(4-chloropyridine-2-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3cc(Cl)ccn3)CC2)C1
InChIInChI=1S/C22H22ClF3N4O4/c23-15-5-8-27-18(13-15)19(31)29-9-6-21(7-10-29)14-30(11-12-33-21)20(32)28-16-1-3-17(4-2-16)34-22(24,25)26/h1-5,8,13H,6-7,9-12,14H2,(H,28,32)
InChIKeyPZYPEGCFALLNPN-UHFFFAOYSA-N
XLogP4.17
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.89
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(4-chloropyridine-2-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide?
The IUPAC name of 9-(4-chloropyridine-2-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide (CID 71679346) is 9-(4-chloropyridine-2-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide.
What is the SMILES notation for 9-(4-chloropyridine-2-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide?
The canonical SMILES for 9-(4-chloropyridine-2-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3cc(Cl)ccn3)CC2)C1.
What is the InChIKey of 9-(4-chloropyridine-2-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide?
The InChIKey is PZYPEGCFALLNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O4/c23-15-5-8-27-18(13-15)19(31)29-9-6-21(7-10-29)14-30(11-12-33-21)20(32)28-16-1-3-17(4-2-16)34-22(24,25)26/h1-5,8,13H,6-7,9-12,14H2,(H,28,32).
What are the key properties of 9-(4-chloropyridine-2-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide?
9-(4-chloropyridine-2-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide has a molecular weight of 498.89 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chloropyridine-2-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide is sourced from PubChem (CID 71679346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).