N-[2-[(2-chloro-4-methylphenyl)methyl]-2-azaspiro[3.3]heptan-6-yl]-N-cyclopropyl-2,2,2-trifluoroacetamide

C19H22ClF3N2O — CID 138712117

IUPACN-[2-[(2-chloro-4-methylphenyl)methyl]-2-azaspiro[3.3]heptan-6-yl]-N-cyclopropyl-2,2,2-trifluoroacetamide
SMILESCc1ccc(CN2CC3(CC(N(C(=O)C(F)(F)F)C4CC4)C3)C2)c(Cl)c1
InChIInChI=1S/C19H22ClF3N2O/c1-12-2-3-13(16(20)6-12)9-24-10-18(11-24)7-15(8-18)25(14-4-5-14)17(26)19(21,22)23/h2-3,6,14-15H,4-5,7-11H2,1H3
InChIKeyQRGSNPQYIQCJKU-UHFFFAOYSA-N
MW386.85 g/mol
LogP4.17
Rot. Bonds4

About N-[2-[(2-chloro-4-methylphenyl)methyl]-2-azaspiro[3.3]heptan-6-yl]-N-cyclopropyl-2,2,2-trifluoroacetamide

N-[2-[(2-chloro-4-methylphenyl)methyl]-2-azaspiro[3.3]heptan-6-yl]-N-cyclopropyl-2,2,2-trifluoroacetamide (PubChem CID 138712117) has the molecular formula C19H22ClF3N2O and a molecular weight of 386.85 g/mol. Its IUPAC name is N-[2-[(2-chloro-4-methylphenyl)methyl]-2-azaspiro[3.3]heptan-6-yl]-N-cyclopropyl-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[(2-chloro-4-methylphenyl)methyl]-2-azaspiro[3.3]heptan-6-yl]-N-cyclopropyl-2,2,2-trifluoroacetamide
PubChem CID138712117
Molecular FormulaC19H22ClF3N2O
Molecular Weight386.85 g/mol
Exact Mass386.14
IUPAC NameN-[2-[(2-chloro-4-methylphenyl)methyl]-2-azaspiro[3.3]heptan-6-yl]-N-cyclopropyl-2,2,2-trifluoroacetamide
SMILESCc1ccc(CN2CC3(CC(N(C(=O)C(F)(F)F)C4CC4)C3)C2)c(Cl)c1
InChIInChI=1S/C19H22ClF3N2O/c1-12-2-3-13(16(20)6-12)9-24-10-18(11-24)7-15(8-18)25(14-4-5-14)17(26)19(21,22)23/h2-3,6,14-15H,4-5,7-11H2,1H3
InChIKeyQRGSNPQYIQCJKU-UHFFFAOYSA-N
XLogP4.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.85
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chloro-4-methylphenyl)methyl]-2-azaspiro[3.3]heptan-6-yl]-N-cyclopropyl-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[(2-chloro-4-methylphenyl)methyl]-2-azaspiro[3.3]heptan-6-yl]-N-cyclopropyl-2,2,2-trifluoroacetamide (CID 138712117) is N-[2-[(2-chloro-4-methylphenyl)methyl]-2-azaspiro[3.3]heptan-6-yl]-N-cyclopropyl-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[(2-chloro-4-methylphenyl)methyl]-2-azaspiro[3.3]heptan-6-yl]-N-cyclopropyl-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[(2-chloro-4-methylphenyl)methyl]-2-azaspiro[3.3]heptan-6-yl]-N-cyclopropyl-2,2,2-trifluoroacetamide is Cc1ccc(CN2CC3(CC(N(C(=O)C(F)(F)F)C4CC4)C3)C2)c(Cl)c1.
What is the InChIKey of N-[2-[(2-chloro-4-methylphenyl)methyl]-2-azaspiro[3.3]heptan-6-yl]-N-cyclopropyl-2,2,2-trifluoroacetamide?
The InChIKey is QRGSNPQYIQCJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF3N2O/c1-12-2-3-13(16(20)6-12)9-24-10-18(11-24)7-15(8-18)25(14-4-5-14)17(26)19(21,22)23/h2-3,6,14-15H,4-5,7-11H2,1H3.
What are the key properties of N-[2-[(2-chloro-4-methylphenyl)methyl]-2-azaspiro[3.3]heptan-6-yl]-N-cyclopropyl-2,2,2-trifluoroacetamide?
N-[2-[(2-chloro-4-methylphenyl)methyl]-2-azaspiro[3.3]heptan-6-yl]-N-cyclopropyl-2,2,2-trifluoroacetamide has a molecular weight of 386.85 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chloro-4-methylphenyl)methyl]-2-azaspiro[3.3]heptan-6-yl]-N-cyclopropyl-2,2,2-trifluoroacetamide is sourced from PubChem (CID 138712117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).