2-[3-chloro-5-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one

C21H18ClF3N2O2S — CID 137455933

IUPAC2-[3-chloro-5-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESO=C1CCC2(CN(C(=O)c3sc(-c4cccc(C5(C(F)(F)F)CC5)c4)cc3Cl)C2)N1
InChIInChI=1S/C21H18ClF3N2O2S/c22-14-9-15(12-2-1-3-13(8-12)20(6-7-20)21(23,24)25)30-17(14)18(29)27-10-19(11-27)5-4-16(28)26-19/h1-3,8-9H,4-7,10-11H2,(H,26,28)
InChIKeyYTKQWMVMRQPKJR-UHFFFAOYSA-N
MW454.90 g/mol
LogP4.77
Rot. Bonds3

About 2-[3-chloro-5-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one

2-[3-chloro-5-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 137455933) has the molecular formula C21H18ClF3N2O2S and a molecular weight of 454.90 g/mol. Its IUPAC name is 2-[3-chloro-5-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[3-chloro-5-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
PubChem CID137455933
Molecular FormulaC21H18ClF3N2O2S
Molecular Weight454.90 g/mol
Exact Mass454.07
IUPAC Name2-[3-chloro-5-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESO=C1CCC2(CN(C(=O)c3sc(-c4cccc(C5(C(F)(F)F)CC5)c4)cc3Cl)C2)N1
InChIInChI=1S/C21H18ClF3N2O2S/c22-14-9-15(12-2-1-3-13(8-12)20(6-7-20)21(23,24)25)30-17(14)18(29)27-10-19(11-27)5-4-16(28)26-19/h1-3,8-9H,4-7,10-11H2,(H,26,28)
InChIKeyYTKQWMVMRQPKJR-UHFFFAOYSA-N
XLogP4.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.90
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Thiophenecarboxamide,5-chloro-N-[(1R,2S)-2-[[4-[1-(1-pyrrolidinylmethyl)cyclopropyl]benzoyl]amino]cyclopentyl]-
CID 44432538
5-chloro-N-((1R,2S)-2-(4-(1-(pyrrolidin-1-ylmethyl)cyclopropyl)benzamido)cyclohexyl)thiophene-2-carboxamide
CID 44432539
N-[2-[[(3R)-1-[(5-chloro-2-thienyl)methyl]pyrrolidin-3-yl]amino]-2-oxo-ethyl]-3-(trifluoromethyl)benzamide
CID 508854
5-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-N-(3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide
CID 70831912
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-(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-6-fluoro-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
CID 137455942
2-[3-Chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455984

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[3-chloro-5-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one (CID 137455933) is 2-[3-chloro-5-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[3-chloro-5-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[3-chloro-5-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one is O=C1CCC2(CN(C(=O)c3sc(-c4cccc(C5(C(F)(F)F)CC5)c4)cc3Cl)C2)N1.
What is the InChIKey of 2-[3-chloro-5-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The InChIKey is YTKQWMVMRQPKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O2S/c22-14-9-15(12-2-1-3-13(8-12)20(6-7-20)21(23,24)25)30-17(14)18(29)27-10-19(11-27)5-4-16(28)26-19/h1-3,8-9H,4-7,10-11H2,(H,26,28).
What are the key properties of 2-[3-chloro-5-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
2-[3-chloro-5-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 454.90 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 137455933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).