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

C27H32F3N3O3 — CID 90801470

IUPAC[(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(oxolan-3-ylmethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1c(OCC2CCOC2)ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)nc2)c1C
InChIInChI=1S/C27H32F3N3O3/c1-16-17(2)24(36-15-19-8-9-35-14-19)6-5-23(16)18(3)32-12-22-10-21(32)13-33(22)26(34)20-4-7-25(31-11-20)27(28,29)30/h4-7,11,18-19,21-22H,8-10,12-15H2,1-3H3/t18-,19?,21-,22-/m0/s1
InChIKeyWOIJVWKBSIXLDV-HQHXSWNVSA-N
MW503.57 g/mol
LogP4.79
Rot. Bonds6

About [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(oxolan-3-ylmethoxy)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-(oxolan-3-ylmethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 90801470) has the molecular formula C27H32F3N3O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(oxolan-3-ylmethoxy)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-(oxolan-3-ylmethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID90801470
Molecular FormulaC27H32F3N3O3
Molecular Weight503.57 g/mol
Exact Mass503.24
IUPAC Name[(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(oxolan-3-ylmethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1c(OCC2CCOC2)ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)nc2)c1C
InChIInChI=1S/C27H32F3N3O3/c1-16-17(2)24(36-15-19-8-9-35-14-19)6-5-23(16)18(3)32-12-22-10-21(32)13-33(22)26(34)20-4-7-25(31-11-20)27(28,29)30/h4-7,11,18-19,21-22H,8-10,12-15H2,1-3H3/t18-,19?,21-,22-/m0/s1
InChIKeyWOIJVWKBSIXLDV-HQHXSWNVSA-N
XLogP4.79
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(oxolan-3-ylmethoxy)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-(oxolan-3-ylmethoxy)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-(oxolan-3-ylmethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 90801470) is [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(oxolan-3-ylmethoxy)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-(oxolan-3-ylmethoxy)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-(oxolan-3-ylmethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is Cc1c(OCC2CCOC2)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-(oxolan-3-ylmethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is WOIJVWKBSIXLDV-HQHXSWNVSA-N. The full InChI is InChI=1S/C27H32F3N3O3/c1-16-17(2)24(36-15-19-8-9-35-14-19)6-5-23(16)18(3)32-12-22-10-21(32)13-33(22)26(34)20-4-7-25(31-11-20)27(28,29)30/h4-7,11,18-19,21-22H,8-10,12-15H2,1-3H3/t18-,19?,21-,22-/m0/s1.
What are the key properties of [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(oxolan-3-ylmethoxy)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-(oxolan-3-ylmethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 503.57 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(oxolan-3-ylmethoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 90801470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).