[5-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone

C24H27F3N2O2 — CID 23395704

IUPAC[5-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccc(C(C)N2CC3CC2CN3C(=O)c2ccc(C(F)(F)F)cc2)c(C)c1C
InChIInChI=1S/C24H27F3N2O2/c1-14-15(2)22(31-4)10-9-21(14)16(3)28-12-20-11-19(28)13-29(20)23(30)17-5-7-18(8-6-17)24(25,26)27/h5-10,16,19-20H,11-13H2,1-4H3
InChIKeyRUIQIFFGMHFAFS-UHFFFAOYSA-N
MW432.49 g/mol
LogP4.99
Rot. Bonds4

About [5-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone

[5-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 23395704) has the molecular formula C24H27F3N2O2 and a molecular weight of 432.49 g/mol. Its IUPAC name is [5-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[5-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID23395704
Molecular FormulaC24H27F3N2O2
Molecular Weight432.49 g/mol
Exact Mass432.20
IUPAC Name[5-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccc(C(C)N2CC3CC2CN3C(=O)c2ccc(C(F)(F)F)cc2)c(C)c1C
InChIInChI=1S/C24H27F3N2O2/c1-14-15(2)22(31-4)10-9-21(14)16(3)28-12-20-11-19(28)13-29(20)23(30)17-5-7-18(8-6-17)24(25,26)27/h5-10,16,19-20H,11-13H2,1-4H3
InChIKeyRUIQIFFGMHFAFS-UHFFFAOYSA-N
XLogP4.99
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-Methoxy-phenyl)-2-pyrrolidin-1-yl-ethyl]-N-methyl-2-(4-trifluoromethyl-phenyl)-acetamide
CID 10207990
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CID 53258062
1-[4-(3-Methoxynaphthalene-2-carbonyl)piperazin-1-yl]ethan-1-one
CID 24251255
(3-Methoxynaphthalen-2-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 25161591
2-(2-Pyrrolidin-1-ylethyl)-6-[3-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one
CID 25217637
2-(2-Pyrrolidin-1-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydroisoquinolin-1-one
CID 25217638
(S)-N-(2-(3-(4-methoxy-2,3-dimethylbenzylamino)-1-(tert-butylamino)-1-oxopropan-2-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 44442582
(6-(1-Isopropylpiperidin-4-yloxy)naphthalen-2-yl)(pyrrolidin-1-yl)methanone
CID 44578605
N-(1-cyclopentyl-3-phenylpiperidin-3-yl)-2-methoxy-4,6-bis(trifluoromethyl)benzamide
CID 46848591
Rac-2-methoxy-n-(1-methyl-3-phenyl-piperidin-3-yl)-4,6-bis-trifluoromethyl-benzamide
CID 46849923
Rac-n-(1-isopropyl-3-phenyl-piperidin-3-yl)-2-methoxy-4,6-bis-trifluoromethyl-benzamide
CID 59438429
Rac-n-(1-ethyl-3-phenyl-piperidin-3-yl)-2-methoxy-4,6-bis-trifluoromethyl-benzamide
CID 59438481

Frequently Asked Questions

What is the IUPAC name of [5-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [5-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 23395704) is [5-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [5-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [5-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone is COc1ccc(C(C)N2CC3CC2CN3C(=O)c2ccc(C(F)(F)F)cc2)c(C)c1C.
What is the InChIKey of [5-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is RUIQIFFGMHFAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O2/c1-14-15(2)22(31-4)10-9-21(14)16(3)28-12-20-11-19(28)13-29(20)23(30)17-5-7-18(8-6-17)24(25,26)27/h5-10,16,19-20H,11-13H2,1-4H3.
What are the key properties of [5-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone?
[5-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 432.49 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 23395704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).