N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide

C22H21ClF3N3O3 — CID 69318612

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
SMILESCOc1cccc(C2=NOC3(CCN(C(=O)Nc4ccc(Cl)cc4C(F)(F)F)CC3)C2)c1
InChIInChI=1S/C22H21ClF3N3O3/c1-31-16-4-2-3-14(11-16)19-13-21(32-28-19)7-9-29(10-8-21)20(30)27-18-6-5-15(23)12-17(18)22(24,25)26/h2-6,11-12H,7-10,13H2,1H3,(H,27,30)
InChIKeyNKWKQXKMMRMLAX-UHFFFAOYSA-N
MW467.88 g/mol
LogP5.56
Rot. Bonds3

About N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide

N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide (PubChem CID 69318612) has the molecular formula C22H21ClF3N3O3 and a molecular weight of 467.88 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
PubChem CID69318612
Molecular FormulaC22H21ClF3N3O3
Molecular Weight467.88 g/mol
Exact Mass467.12
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
SMILESCOc1cccc(C2=NOC3(CCN(C(=O)Nc4ccc(Cl)cc4C(F)(F)F)CC3)C2)c1
InChIInChI=1S/C22H21ClF3N3O3/c1-31-16-4-2-3-14(11-16)19-13-21(32-28-19)7-9-29(10-8-21)20(30)27-18-6-5-15(23)12-17(18)22(24,25)26/h2-6,11-12H,7-10,13H2,1H3,(H,27,30)
InChIKeyNKWKQXKMMRMLAX-UHFFFAOYSA-N
XLogP5.56
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.88
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide (CID 69318612) is N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide is COc1cccc(C2=NOC3(CCN(C(=O)Nc4ccc(Cl)cc4C(F)(F)F)CC3)C2)c1.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?
The InChIKey is NKWKQXKMMRMLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O3/c1-31-16-4-2-3-14(11-16)19-13-21(32-28-19)7-9-29(10-8-21)20(30)27-18-6-5-15(23)12-17(18)22(24,25)26/h2-6,11-12H,7-10,13H2,1H3,(H,27,30).
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide has a molecular weight of 467.88 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide is sourced from PubChem (CID 69318612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).