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

C25H31F3N4O2 — CID 58588809

IUPAC[(1R,4R)-5-[(1S)-1-[4-[(2S)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCc1c(OC[C@H](C)N)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C
InChIInChI=1S/C25H31F3N4O2/c1-14(29)13-34-23-8-6-21(15(2)16(23)3)17(4)31-11-20-9-19(31)12-32(20)24(33)22-7-5-18(10-30-22)25(26,27)28/h5-8,10,14,17,19-20H,9,11-13,29H2,1-4H3/t14-,17-,19+,20+/m0/s1
InChIKeyATHVJFGUNQORFL-GIPAHHNCSA-N
MW476.54 g/mol
LogP4.10
Rot. Bonds6

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

[(1R,4R)-5-[(1S)-1-[4-[(2S)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 58588809) has the molecular formula C25H31F3N4O2 and a molecular weight of 476.54 g/mol. Its IUPAC name is [(1R,4R)-5-[(1S)-1-[4-[(2S)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(1R,4R)-5-[(1S)-1-[4-[(2S)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID58588809
Molecular FormulaC25H31F3N4O2
Molecular Weight476.54 g/mol
Exact Mass476.24
IUPAC Name[(1R,4R)-5-[(1S)-1-[4-[(2S)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCc1c(OC[C@H](C)N)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C
InChIInChI=1S/C25H31F3N4O2/c1-14(29)13-34-23-8-6-21(15(2)16(23)3)17(4)31-11-20-9-19(31)12-32(20)24(33)22-7-5-18(10-30-22)25(26,27)28/h5-8,10,14,17,19-20H,9,11-13,29H2,1-4H3/t14-,17-,19+,20+/m0/s1
InChIKeyATHVJFGUNQORFL-GIPAHHNCSA-N
XLogP4.10
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,4R)-5-[(1S)-1-[4-[(2S)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-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-[(2S)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of [(1R,4R)-5-[(1S)-1-[4-[(2S)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (CID 58588809) is [(1R,4R)-5-[(1S)-1-[4-[(2S)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for [(1R,4R)-5-[(1S)-1-[4-[(2S)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for [(1R,4R)-5-[(1S)-1-[4-[(2S)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is Cc1c(OC[C@H](C)N)ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C.
What is the InChIKey of [(1R,4R)-5-[(1S)-1-[4-[(2S)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is ATHVJFGUNQORFL-GIPAHHNCSA-N. The full InChI is InChI=1S/C25H31F3N4O2/c1-14(29)13-34-23-8-6-21(15(2)16(23)3)17(4)31-11-20-9-19(31)12-32(20)24(33)22-7-5-18(10-30-22)25(26,27)28/h5-8,10,14,17,19-20H,9,11-13,29H2,1-4H3/t14-,17-,19+,20+/m0/s1.
What are the key properties of [(1R,4R)-5-[(1S)-1-[4-[(2S)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
[(1R,4R)-5-[(1S)-1-[4-[(2S)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 476.54 g/mol, XLogP of 4.10, 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-[(2S)-2-aminopropoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 58588809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).