2-[3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one

C18H14ClF3N2O3S — CID 137456004

IUPAC2-[3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESO=C1CCC2(CN(C(=O)c3sc(-c4ccc(OC(F)(F)F)cc4)cc3Cl)C2)N1
InChIInChI=1S/C18H14ClF3N2O3S/c19-12-7-13(10-1-3-11(4-2-10)27-18(20,21)22)28-15(12)16(26)24-8-17(9-24)6-5-14(25)23-17/h1-4,7H,5-6,8-9H2,(H,23,25)
InChIKeyWCHOMQARLDXILK-UHFFFAOYSA-N
MW430.84 g/mol
LogP4.07
Rot. Bonds3

About 2-[3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one

2-[3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 137456004) has the molecular formula C18H14ClF3N2O3S and a molecular weight of 430.84 g/mol. Its IUPAC name is 2-[3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
PubChem CID137456004
Molecular FormulaC18H14ClF3N2O3S
Molecular Weight430.84 g/mol
Exact Mass430.04
IUPAC Name2-[3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESO=C1CCC2(CN(C(=O)c3sc(-c4ccc(OC(F)(F)F)cc4)cc3Cl)C2)N1
InChIInChI=1S/C18H14ClF3N2O3S/c19-12-7-13(10-1-3-11(4-2-10)27-18(20,21)22)28-15(12)16(26)24-8-17(9-24)6-5-14(25)23-17/h1-4,7H,5-6,8-9H2,(H,23,25)
InChIKeyWCHOMQARLDXILK-UHFFFAOYSA-N
XLogP4.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-chloro-5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137456007
2-[3-chloro-5-[2-(trifluoromethyl)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137456055
2-[3-chloro-4-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455820
2-[3-chloro-6-(3-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455904
2-(3-chloro-6-phenyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
CID 137468546
2-[4-[3-(1,1-difluoro-2-methylprop-2-enoxy)phenyl]benzoyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137468500
2-[3-chloro-6-(4-propan-2-ylphenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137456195
2-(5-phenylthiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
CID 137455819
2-[3,4-dichloro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one
CID 137455847
2-[4-(4-tert-butylphenyl)benzoyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137456160
3-[(2,6-dichlorophenyl)carbamoylamino]-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
CID 57423656
2-(4-phenylmethoxybenzoyl)-2,5-diazaspiro[3.4]octan-6-one
CID 137456015

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one (CID 137456004) is 2-[3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one is O=C1CCC2(CN(C(=O)c3sc(-c4ccc(OC(F)(F)F)cc4)cc3Cl)C2)N1.
What is the InChIKey of 2-[3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The InChIKey is WCHOMQARLDXILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O3S/c19-12-7-13(10-1-3-11(4-2-10)27-18(20,21)22)28-15(12)16(26)24-8-17(9-24)6-5-14(25)23-17/h1-4,7H,5-6,8-9H2,(H,23,25).
What are the key properties of 2-[3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
2-[3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 430.84 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 137456004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).