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

C18H14ClF3N2O2S — CID 137455925

IUPAC2-[3-chloro-5-[4-(trifluoromethyl)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESO=C1CCC2(CN(C(=O)c3sc(-c4ccc(C(F)(F)F)cc4)cc3Cl)C2)N1
InChIInChI=1S/C18H14ClF3N2O2S/c19-12-7-13(10-1-3-11(4-2-10)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)
InChIKeyNBDQGSZMFZIKMG-UHFFFAOYSA-N
MW414.84 g/mol
LogP4.19
Rot. Bonds2

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

2-[3-chloro-5-[4-(trifluoromethyl)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 137455925) has the molecular formula C18H14ClF3N2O2S and a molecular weight of 414.84 g/mol. Its IUPAC name is 2-[3-chloro-5-[4-(trifluoromethyl)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[3-chloro-5-[4-(trifluoromethyl)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
PubChem CID137455925
Molecular FormulaC18H14ClF3N2O2S
Molecular Weight414.84 g/mol
Exact Mass414.04
IUPAC Name2-[3-chloro-5-[4-(trifluoromethyl)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESO=C1CCC2(CN(C(=O)c3sc(-c4ccc(C(F)(F)F)cc4)cc3Cl)C2)N1
InChIInChI=1S/C18H14ClF3N2O2S/c19-12-7-13(10-1-3-11(4-2-10)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)
InChIKeyNBDQGSZMFZIKMG-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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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-[4-(trifluoromethyl)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[3-chloro-5-[4-(trifluoromethyl)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one (CID 137455925) is 2-[3-chloro-5-[4-(trifluoromethyl)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[3-chloro-5-[4-(trifluoromethyl)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[3-chloro-5-[4-(trifluoromethyl)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one is O=C1CCC2(CN(C(=O)c3sc(-c4ccc(C(F)(F)F)cc4)cc3Cl)C2)N1.
What is the InChIKey of 2-[3-chloro-5-[4-(trifluoromethyl)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The InChIKey is NBDQGSZMFZIKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O2S/c19-12-7-13(10-1-3-11(4-2-10)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-[4-(trifluoromethyl)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
2-[3-chloro-5-[4-(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-[4-(trifluoromethyl)phenyl]thiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 137455925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).