N-[2-(4,5-dimethoxy-2-methylbenzoyl)-2-azaspiro[3.5]nonan-7-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide

C27H31F3N2O5 — CID 171685693

IUPACN-[2-(4,5-dimethoxy-2-methylbenzoyl)-2-azaspiro[3.5]nonan-7-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCOc1cc(C)c(C(=O)N2CC3(CCC(NC(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)C2)cc1OC
InChIInChI=1S/C27H31F3N2O5/c1-17-12-22(35-2)23(36-3)14-21(17)25(34)32-15-26(16-32)10-8-19(9-11-26)31-24(33)13-18-4-6-20(7-5-18)37-27(28,29)30/h4-7,12,14,19H,8-11,13,15-16H2,1-3H3,(H,31,33)
InChIKeyRDLXVHAWSMLKNT-UHFFFAOYSA-N
MW520.55 g/mol
LogP4.65
Rot. Bonds7

About N-[2-(4,5-dimethoxy-2-methylbenzoyl)-2-azaspiro[3.5]nonan-7-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide

N-[2-(4,5-dimethoxy-2-methylbenzoyl)-2-azaspiro[3.5]nonan-7-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 171685693) has the molecular formula C27H31F3N2O5 and a molecular weight of 520.55 g/mol. Its IUPAC name is N-[2-(4,5-dimethoxy-2-methylbenzoyl)-2-azaspiro[3.5]nonan-7-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-(4,5-dimethoxy-2-methylbenzoyl)-2-azaspiro[3.5]nonan-7-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID171685693
Molecular FormulaC27H31F3N2O5
Molecular Weight520.55 g/mol
Exact Mass520.22
IUPAC NameN-[2-(4,5-dimethoxy-2-methylbenzoyl)-2-azaspiro[3.5]nonan-7-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCOc1cc(C)c(C(=O)N2CC3(CCC(NC(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)C2)cc1OC
InChIInChI=1S/C27H31F3N2O5/c1-17-12-22(35-2)23(36-3)14-21(17)25(34)32-15-26(16-32)10-8-19(9-11-26)31-24(33)13-18-4-6-20(7-5-18)37-27(28,29)30/h4-7,12,14,19H,8-11,13,15-16H2,1-3H3,(H,31,33)
InChIKeyRDLXVHAWSMLKNT-UHFFFAOYSA-N
XLogP4.65
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.55
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,5-dimethoxy-2-methylbenzoyl)-2-azaspiro[3.5]nonan-7-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of N-[2-(4,5-dimethoxy-2-methylbenzoyl)-2-azaspiro[3.5]nonan-7-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide (CID 171685693) is N-[2-(4,5-dimethoxy-2-methylbenzoyl)-2-azaspiro[3.5]nonan-7-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for N-[2-(4,5-dimethoxy-2-methylbenzoyl)-2-azaspiro[3.5]nonan-7-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for N-[2-(4,5-dimethoxy-2-methylbenzoyl)-2-azaspiro[3.5]nonan-7-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide is COc1cc(C)c(C(=O)N2CC3(CCC(NC(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)C2)cc1OC.
What is the InChIKey of N-[2-(4,5-dimethoxy-2-methylbenzoyl)-2-azaspiro[3.5]nonan-7-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is RDLXVHAWSMLKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O5/c1-17-12-22(35-2)23(36-3)14-21(17)25(34)32-15-26(16-32)10-8-19(9-11-26)31-24(33)13-18-4-6-20(7-5-18)37-27(28,29)30/h4-7,12,14,19H,8-11,13,15-16H2,1-3H3,(H,31,33).
What are the key properties of N-[2-(4,5-dimethoxy-2-methylbenzoyl)-2-azaspiro[3.5]nonan-7-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
N-[2-(4,5-dimethoxy-2-methylbenzoyl)-2-azaspiro[3.5]nonan-7-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 520.55 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,5-dimethoxy-2-methylbenzoyl)-2-azaspiro[3.5]nonan-7-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 171685693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).