N-(cyclopropylmethyl)-2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid

C21H29F3N2O4S — CID 118743574

IUPACN-(cyclopropylmethyl)-2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CC(C(=O)NCC3CC3)C3(CCOCC3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O2S.C2HF3O2/c1-14-2-5-16(24-14)11-21-12-17(18(22)20-10-15-3-4-15)19(13-21)6-8-23-9-7-19;3-2(4,5)1(6)7/h2,5,15,17H,3-4,6-13H2,1H3,(H,20,22);(H,6,7)
InChIKeyFFUNUKXRCNEDDD-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.44
Rot. Bonds5

About N-(cyclopropylmethyl)-2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid

N-(cyclopropylmethyl)-2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118743574) has the molecular formula C21H29F3N2O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118743574
Molecular FormulaC21H29F3N2O4S
Molecular Weight462.53 g/mol
Exact Mass462.18
IUPAC NameN-(cyclopropylmethyl)-2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CC(C(=O)NCC3CC3)C3(CCOCC3)C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O2S.C2HF3O2/c1-14-2-5-16(24-14)11-21-12-17(18(22)20-10-15-3-4-15)19(13-21)6-8-23-9-7-19;3-2(4,5)1(6)7/h2,5,15,17H,3-4,6-13H2,1H3,(H,20,22);(H,6,7)
InChIKeyFFUNUKXRCNEDDD-UHFFFAOYSA-N
XLogP3.44
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(cyclopropylmethyl)-2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid (CID 118743574) is N-(cyclopropylmethyl)-2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(cyclopropylmethyl)-2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(cyclopropylmethyl)-2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CC(C(=O)NCC3CC3)C3(CCOCC3)C2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(cyclopropylmethyl)-2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FFUNUKXRCNEDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2S.C2HF3O2/c1-14-2-5-16(24-14)11-21-12-17(18(22)20-10-15-3-4-15)19(13-21)6-8-23-9-7-19;3-2(4,5)1(6)7/h2,5,15,17H,3-4,6-13H2,1H3,(H,20,22);(H,6,7).
What are the key properties of N-(cyclopropylmethyl)-2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid?
N-(cyclopropylmethyl)-2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 462.53 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).