[(1R,4R)-5-[(1S)-1-[4-(2-aminoethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

C24H29F3N4O2 — CID 58588846

IUPAC[(1R,4R)-5-[(1S)-1-[4-(2-aminoethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1c(OCCN)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)nc2)c1C
InChIInChI=1S/C24H29F3N4O2/c1-14-15(2)21(33-9-8-28)6-5-20(14)16(3)30-12-19-10-18(30)13-31(19)23(32)17-4-7-22(29-11-17)24(25,26)27/h4-7,11,16,18-19H,8-10,12-13,28H2,1-3H3/t16-,18+,19+/m0/s1
InChIKeyXPQSZNZIELWXNF-QXAKKESOSA-N
MW462.52 g/mol
LogP3.71
Rot. Bonds6

About [(1R,4R)-5-[(1S)-1-[4-(2-aminoethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

[(1R,4R)-5-[(1S)-1-[4-(2-aminoethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 58588846) has the molecular formula C24H29F3N4O2 and a molecular weight of 462.52 g/mol. Its IUPAC name is [(1R,4R)-5-[(1S)-1-[4-(2-aminoethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(1R,4R)-5-[(1S)-1-[4-(2-aminoethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID58588846
Molecular FormulaC24H29F3N4O2
Molecular Weight462.52 g/mol
Exact Mass462.22
IUPAC Name[(1R,4R)-5-[(1S)-1-[4-(2-aminoethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1c(OCCN)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)nc2)c1C
InChIInChI=1S/C24H29F3N4O2/c1-14-15(2)21(33-9-8-28)6-5-20(14)16(3)30-12-19-10-18(30)13-31(19)23(32)17-4-7-22(29-11-17)24(25,26)27/h4-7,11,16,18-19H,8-10,12-13,28H2,1-3H3/t16-,18+,19+/m0/s1
InChIKeyXPQSZNZIELWXNF-QXAKKESOSA-N
XLogP3.71
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,4R)-5-[(1S)-1-[4-(2-aminoethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-5-[(1S)-1-[4-(2-aminoethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [(1R,4R)-5-[(1S)-1-[4-(2-aminoethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 58588846) is [(1R,4R)-5-[(1S)-1-[4-(2-aminoethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [(1R,4R)-5-[(1S)-1-[4-(2-aminoethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [(1R,4R)-5-[(1S)-1-[4-(2-aminoethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is Cc1c(OCCN)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)nc2)c1C.
What is the InChIKey of [(1R,4R)-5-[(1S)-1-[4-(2-aminoethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is XPQSZNZIELWXNF-QXAKKESOSA-N. The full InChI is InChI=1S/C24H29F3N4O2/c1-14-15(2)21(33-9-8-28)6-5-20(14)16(3)30-12-19-10-18(30)13-31(19)23(32)17-4-7-22(29-11-17)24(25,26)27/h4-7,11,16,18-19H,8-10,12-13,28H2,1-3H3/t16-,18+,19+/m0/s1.
What are the key properties of [(1R,4R)-5-[(1S)-1-[4-(2-aminoethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
[(1R,4R)-5-[(1S)-1-[4-(2-aminoethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 462.52 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-5-[(1S)-1-[4-(2-aminoethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 58588846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).