[(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

C24H25F6N3O2 — CID 91103562

IUPAC[(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1c(OCC(F)(F)F)ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)nc2)c1C
InChIInChI=1S/C24H25F6N3O2/c1-13-14(2)20(35-12-23(25,26)27)6-5-19(13)15(3)32-10-18-8-17(32)11-33(18)22(34)16-4-7-21(31-9-16)24(28,29)30/h4-7,9,15,17-18H,8,10-12H2,1-3H3/t15-,17-,18-/m0/s1
InChIKeyJZZPNLUCWCVOON-SZMVWBNQSA-N
MW501.47 g/mol
LogP5.32
Rot. Bonds5

About [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

[(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 91103562) has the molecular formula C24H25F6N3O2 and a molecular weight of 501.47 g/mol. Its IUPAC name is [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID91103562
Molecular FormulaC24H25F6N3O2
Molecular Weight501.47 g/mol
Exact Mass501.19
IUPAC Name[(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1c(OCC(F)(F)F)ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)nc2)c1C
InChIInChI=1S/C24H25F6N3O2/c1-13-14(2)20(35-12-23(25,26)27)6-5-19(13)15(3)32-10-18-8-17(32)11-33(18)22(34)16-4-7-21(31-9-16)24(28,29)30/h4-7,9,15,17-18H,8,10-12H2,1-3H3/t15-,17-,18-/m0/s1
InChIKeyJZZPNLUCWCVOON-SZMVWBNQSA-N
XLogP5.32
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.47
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 91103562) is [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is Cc1c(OCC(F)(F)F)ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)nc2)c1C.
What is the InChIKey of [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is JZZPNLUCWCVOON-SZMVWBNQSA-N. The full InChI is InChI=1S/C24H25F6N3O2/c1-13-14(2)20(35-12-23(25,26)27)6-5-19(13)15(3)32-10-18-8-17(32)11-33(18)22(34)16-4-7-21(31-9-16)24(28,29)30/h4-7,9,15,17-18H,8,10-12H2,1-3H3/t15-,17-,18-/m0/s1.
What are the key properties of [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
[(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 501.47 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 91103562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).