N-(3,4-difluorophenyl)-4-(2-fluorobenzoyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecane-8-carboxamide

C22H22F3N3O4 — CID 172884644

IUPACN-(3,4-difluorophenyl)-4-(2-fluorobenzoyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecane-8-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1)N1CCCOC2(C1)CN(C(=O)c1ccccc1F)CCO2
InChIInChI=1S/C22H22F3N3O4/c23-17-5-2-1-4-16(17)20(29)27-9-11-32-22(13-27)14-28(8-3-10-31-22)21(30)26-15-6-7-18(24)19(25)12-15/h1-2,4-7,12H,3,8-11,13-14H2,(H,26,30)
InChIKeyYJLLOZNPABKEFH-UHFFFAOYSA-N
MW449.43 g/mol
LogP3.23
Rot. Bonds2

About N-(3,4-difluorophenyl)-4-(2-fluorobenzoyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecane-8-carboxamide

N-(3,4-difluorophenyl)-4-(2-fluorobenzoyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecane-8-carboxamide (PubChem CID 172884644) has the molecular formula C22H22F3N3O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-(2-fluorobenzoyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecane-8-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-(2-fluorobenzoyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecane-8-carboxamide
PubChem CID172884644
Molecular FormulaC22H22F3N3O4
Molecular Weight449.43 g/mol
Exact Mass449.16
IUPAC NameN-(3,4-difluorophenyl)-4-(2-fluorobenzoyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecane-8-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1)N1CCCOC2(C1)CN(C(=O)c1ccccc1F)CCO2
InChIInChI=1S/C22H22F3N3O4/c23-17-5-2-1-4-16(17)20(29)27-9-11-32-22(13-27)14-28(8-3-10-31-22)21(30)26-15-6-7-18(24)19(25)12-15/h1-2,4-7,12H,3,8-11,13-14H2,(H,26,30)
InChIKeyYJLLOZNPABKEFH-UHFFFAOYSA-N
XLogP3.23
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-fluorobenzoyl)-N-(3-methoxyphenyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecane-8-carboxamide
CID 172884472
4-N-(2-fluorophenyl)-8-N-(4-fluorophenyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecane-4,8-dicarboxamide
CID 172884801
N-(3,4-difluorophenyl)piperidine-1-carboxamide
CID 90728139
4-N-(3-methoxyphenyl)-8-N-[4-(trifluoromethoxy)phenyl]-1,12-dioxa-4,8-diazaspiro[5.6]dodecane-4,8-dicarboxamide
CID 172884750
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dioxa-9-azaspiro[4.5]decane-9-carboxamide
CID 71845719
4-(cyclopentanecarbonyl)-N-[4-(trifluoromethoxy)phenyl]-1,12-dioxa-4,8-diazaspiro[5.6]dodecane-8-carboxamide
CID 172884683
(3S)-1-[(3,4-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512909
10-N-benzyl-4-N-(2,4-difluorophenyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecane-4,10-dicarboxamide
CID 171318547
[8-(4,4-difluorocyclohexyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(3,4-difluorophenyl)methanone
CID 172884467
N-(3,4-difluorophenyl)-4-methylpiperazine-1-carboxamide
CID 21019691
10-(2-phenoxyacetyl)-N-phenyl-1,7-dioxa-4,10-diazaspiro[5.5]undecane-4-carboxamide
CID 171318572
2-fluoro-N-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 1055001

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-(2-fluorobenzoyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecane-8-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-4-(2-fluorobenzoyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecane-8-carboxamide (CID 172884644) is N-(3,4-difluorophenyl)-4-(2-fluorobenzoyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecane-8-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-4-(2-fluorobenzoyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecane-8-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-4-(2-fluorobenzoyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecane-8-carboxamide is O=C(Nc1ccc(F)c(F)c1)N1CCCOC2(C1)CN(C(=O)c1ccccc1F)CCO2.
What is the InChIKey of N-(3,4-difluorophenyl)-4-(2-fluorobenzoyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecane-8-carboxamide?
The InChIKey is YJLLOZNPABKEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4/c23-17-5-2-1-4-16(17)20(29)27-9-11-32-22(13-27)14-28(8-3-10-31-22)21(30)26-15-6-7-18(24)19(25)12-15/h1-2,4-7,12H,3,8-11,13-14H2,(H,26,30).
What are the key properties of N-(3,4-difluorophenyl)-4-(2-fluorobenzoyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecane-8-carboxamide?
N-(3,4-difluorophenyl)-4-(2-fluorobenzoyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecane-8-carboxamide has a molecular weight of 449.43 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-4-(2-fluorobenzoyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecane-8-carboxamide is sourced from PubChem (CID 172884644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).