[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

C26H33F6N3O3 — CID 58305874

IUPAC[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1C[C@@H]1CC[C@](CC(F)(F)F)(C(=O)N2C[C@H]3C[C@@H]2CN3c2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C26H33F6N3O3/c1-37-21-14-38-7-4-17(21)8-16-2-5-24(11-16,15-25(27,28)29)23(36)35-13-19-10-20(35)12-34(19)22-9-18(3-6-33-22)26(30,31)32/h3,6,9,16-17,19-21H,2,4-5,7-8,10-15H2,1H3/t16-,17+,19+,20+,21+,24-/m0/s1
InChIKeyYJMWNBYDMGIQQD-IWUVFGDXSA-N
MW549.56 g/mol
LogP5.07
Rot. Bonds6

About [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 58305874) has the molecular formula C26H33F6N3O3 and a molecular weight of 549.56 g/mol. Its IUPAC name is [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID58305874
Molecular FormulaC26H33F6N3O3
Molecular Weight549.56 g/mol
Exact Mass549.24
IUPAC Name[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1C[C@@H]1CC[C@](CC(F)(F)F)(C(=O)N2C[C@H]3C[C@@H]2CN3c2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C26H33F6N3O3/c1-37-21-14-38-7-4-17(21)8-16-2-5-24(11-16,15-25(27,28)29)23(36)35-13-19-10-20(35)12-34(19)22-9-18(3-6-33-22)26(30,31)32/h3,6,9,16-17,19-21H,2,4-5,7-8,10-15H2,1H3/t16-,17+,19+,20+,21+,24-/m0/s1
InChIKeyYJMWNBYDMGIQQD-IWUVFGDXSA-N
XLogP5.07
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.56
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 58305874) is [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is CO[C@@H]1COCC[C@@H]1C[C@@H]1CC[C@](CC(F)(F)F)(C(=O)N2C[C@H]3C[C@@H]2CN3c2cc(C(F)(F)F)ccn2)C1.
What is the InChIKey of [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is YJMWNBYDMGIQQD-IWUVFGDXSA-N. The full InChI is InChI=1S/C26H33F6N3O3/c1-37-21-14-38-7-4-17(21)8-16-2-5-24(11-16,15-25(27,28)29)23(36)35-13-19-10-20(35)12-34(19)22-9-18(3-6-33-22)26(30,31)32/h3,6,9,16-17,19-21H,2,4-5,7-8,10-15H2,1H3/t16-,17+,19+,20+,21+,24-/m0/s1.
What are the key properties of [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 549.56 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 58305874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).