N-[[5-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]formamide

C24H19F5N2O2S — CID 145107129

IUPACN-[[5-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]formamide
SMILESO=CNCc1cc2cc(-c3ccc(C(=O)N4CC5(C4)CC(F)(F)C5)cc3)cc(C(F)(F)F)c2s1
InChIInChI=1S/C24H19F5N2O2S/c25-23(26)9-22(10-23)11-31(12-22)21(33)15-3-1-14(2-4-15)16-5-17-6-18(8-30-13-32)34-20(17)19(7-16)24(27,28)29/h1-7,13H,8-12H2,(H,30,32)
InChIKeyLNWGXOASFCHKLL-UHFFFAOYSA-N
MW494.49 g/mol
LogP5.70
Rot. Bonds5

About N-[[5-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]formamide

N-[[5-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]formamide (PubChem CID 145107129) has the molecular formula C24H19F5N2O2S and a molecular weight of 494.49 g/mol. Its IUPAC name is N-[[5-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]formamide.

Molecular Properties

Compound NameN-[[5-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]formamide
PubChem CID145107129
Molecular FormulaC24H19F5N2O2S
Molecular Weight494.49 g/mol
Exact Mass494.11
IUPAC NameN-[[5-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]formamide
SMILESO=CNCc1cc2cc(-c3ccc(C(=O)N4CC5(C4)CC(F)(F)C5)cc3)cc(C(F)(F)F)c2s1
InChIInChI=1S/C24H19F5N2O2S/c25-23(26)9-22(10-23)11-31(12-22)21(33)15-3-1-14(2-4-15)16-5-17-6-18(8-30-13-32)34-20(17)19(7-16)24(27,28)29/h1-7,13H,8-12H2,(H,30,32)
InChIKeyLNWGXOASFCHKLL-UHFFFAOYSA-N
XLogP5.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.49
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide
CID 121428194
N-[[5-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]formamide
CID 144770744
(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]pent-1-en-3-one
CID 162077706
[6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone
CID 121428261
(E)-3-(6-amino-3-pyridinyl)-N-[[5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2-pyridinyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide
CID 121428145
N-[[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-(4-methylphenyl)-1-benzofuran-2-yl]methyl]formamide
CID 126611358
[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methylcarbamic acid
CID 130176907
[4-[4-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)phenyl]phenyl]-(3,3-difluoroazetidin-1-yl)methanone
CID 126602285
(E)-3-(6-amino-3-pyridinyl)-N-[[5-(4-formylphenyl)-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide;methanol
CID 145107166
(E)-1-(6-amino-3-pyridinyl)-5-[5-[4-(3,3-difluoroazetidine-1-carbonyl)phenyl]-7-methyl-1-benzothiophen-2-yl]pent-1-en-3-one;4-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-methyl-1-benzothiophen-5-yl]benzoic acid;3,3-difluoroazetidine;hydrochloride
CID 160993311
[4-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]phenyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 144770617
6-[2-(formamidomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]pyridine-3-carboxylic acid
CID 144770868

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]formamide?
The IUPAC name of N-[[5-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]formamide (CID 145107129) is N-[[5-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]formamide.
What is the SMILES notation for N-[[5-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]formamide?
The canonical SMILES for N-[[5-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]formamide is O=CNCc1cc2cc(-c3ccc(C(=O)N4CC5(C4)CC(F)(F)C5)cc3)cc(C(F)(F)F)c2s1.
What is the InChIKey of N-[[5-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]formamide?
The InChIKey is LNWGXOASFCHKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F5N2O2S/c25-23(26)9-22(10-23)11-31(12-22)21(33)15-3-1-14(2-4-15)16-5-17-6-18(8-30-13-32)34-20(17)19(7-16)24(27,28)29/h1-7,13H,8-12H2,(H,30,32).
What are the key properties of N-[[5-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]formamide?
N-[[5-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]formamide has a molecular weight of 494.49 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-(6,6-difluoro-2-azaspiro[3.3]heptane-2-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]formamide is sourced from PubChem (CID 145107129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).