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

C18H14ClF3N2O2S — CID 137456055

IUPAC2-[3-chloro-5-[2-(trifluoromethyl)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESO=C1CCC2(CN(C(=O)c3sc(-c4ccccc4C(F)(F)F)cc3Cl)C2)N1
InChIInChI=1S/C18H14ClF3N2O2S/c19-12-7-13(10-3-1-2-4-11(10)18(20,21)22)27-15(12)16(26)24-8-17(9-24)6-5-14(25)23-17/h1-4,7H,5-6,8-9H2,(H,23,25)
InChIKeyKBXLQHRFMMAMRL-UHFFFAOYSA-N
MW414.84 g/mol
LogP4.19
Rot. Bonds2

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

2-[3-chloro-5-[2-(trifluoromethyl)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 137456055) has the molecular formula C18H14ClF3N2O2S and a molecular weight of 414.84 g/mol. Its IUPAC name is 2-[3-chloro-5-[2-(trifluoromethyl)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[3-chloro-5-[2-(trifluoromethyl)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
PubChem CID137456055
Molecular FormulaC18H14ClF3N2O2S
Molecular Weight414.84 g/mol
Exact Mass414.04
IUPAC Name2-[3-chloro-5-[2-(trifluoromethyl)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESO=C1CCC2(CN(C(=O)c3sc(-c4ccccc4C(F)(F)F)cc3Cl)C2)N1
InChIInChI=1S/C18H14ClF3N2O2S/c19-12-7-13(10-3-1-2-4-11(10)18(20,21)22)27-15(12)16(26)24-8-17(9-24)6-5-14(25)23-17/h1-4,7H,5-6,8-9H2,(H,23,25)
InChIKeyKBXLQHRFMMAMRL-UHFFFAOYSA-N
XLogP4.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[[(3R)-1-[(5-chloro-2-thienyl)methyl]pyrrolidin-3-yl]amino]-2-oxo-ethyl]-3-(trifluoromethyl)benzamide
CID 508854
5-chloro-N-[2-[6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]thiophene-2-carboxamide
CID 19963597
[(3S)-3-[[1-[5-chloro-3-(trifluoromethyl)-4,5-dihydro-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
CID 69027440
2-[3-Chloro-6-(2-chloro-6-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455824
2-[3-Chloro-6-(3-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455843
2-[3-Chloro-6-(2,6-difluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455852
2-[3-Chloro-5-[3-(trifluoromethyl)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455856
2-[3-Chloro-6-(2-chloro-5-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455863
2-[3-Chloro-6-(4,4-difluorocyclohexen-1-yl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455876
2-[3-Chloro-6-(4-fluoro-3-methylphenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455885
2-[3-Chloro-5-[4-(trifluoromethyl)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455925
2-[3-Chloro-5-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455933

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-[2-(trifluoromethyl)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[3-chloro-5-[2-(trifluoromethyl)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one (CID 137456055) is 2-[3-chloro-5-[2-(trifluoromethyl)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[3-chloro-5-[2-(trifluoromethyl)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[3-chloro-5-[2-(trifluoromethyl)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one is O=C1CCC2(CN(C(=O)c3sc(-c4ccccc4C(F)(F)F)cc3Cl)C2)N1.
What is the InChIKey of 2-[3-chloro-5-[2-(trifluoromethyl)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The InChIKey is KBXLQHRFMMAMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O2S/c19-12-7-13(10-3-1-2-4-11(10)18(20,21)22)27-15(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-[2-(trifluoromethyl)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
2-[3-chloro-5-[2-(trifluoromethyl)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 414.84 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-[2-(trifluoromethyl)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 137456055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).