[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]-[(1R,4R)-7-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

C28H40F3N3O3 — CID 58305879

IUPAC[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]-[(1R,4R)-7-methyl-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@@](C(=O)N2C[C@H]3C(C)[C@@H]2CN3c2cc(C(F)(F)F)ccn2)(C(C)C)C1
InChIInChI=1S/C28H40F3N3O3/c1-17(2)27(8-5-19(13-27)11-20-7-10-37-16-24(20)36-4)26(35)34-15-22-18(3)23(34)14-33(22)25-12-21(6-9-32-25)28(29,30)31/h6,9,12,17-20,22-24H,5,7-8,10-11,13-16H2,1-4H3/t18?,19-,20+,22-,23-,24+,27-/m0/s1
InChIKeyLVRFLPVLWBEBFW-YANLHUDBSA-N
MW523.64 g/mol
LogP5.02
Rot. Bonds6

About [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]-[(1R,4R)-7-methyl-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-propan-2-ylcyclopentyl]-[(1R,4R)-7-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 58305879) has the molecular formula C28H40F3N3O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]-[(1R,4R)-7-methyl-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-propan-2-ylcyclopentyl]-[(1R,4R)-7-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID58305879
Molecular FormulaC28H40F3N3O3
Molecular Weight523.64 g/mol
Exact Mass523.30
IUPAC Name[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]-[(1R,4R)-7-methyl-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@@](C(=O)N2C[C@H]3C(C)[C@@H]2CN3c2cc(C(F)(F)F)ccn2)(C(C)C)C1
InChIInChI=1S/C28H40F3N3O3/c1-17(2)27(8-5-19(13-27)11-20-7-10-37-16-24(20)36-4)26(35)34-15-22-18(3)23(34)14-33(22)25-12-21(6-9-32-25)28(29,30)31/h6,9,12,17-20,22-24H,5,7-8,10-11,13-16H2,1-4H3/t18?,19-,20+,22-,23-,24+,27-/m0/s1
InChIKeyLVRFLPVLWBEBFW-YANLHUDBSA-N
XLogP5.02
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.64
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]-[(1R,4R)-7-methyl-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-propan-2-ylcyclopentyl]-[(1R,4R)-7-methyl-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-propan-2-ylcyclopentyl]-[(1R,4R)-7-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 58305879) is [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]-[(1R,4R)-7-methyl-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-propan-2-ylcyclopentyl]-[(1R,4R)-7-methyl-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-propan-2-ylcyclopentyl]-[(1R,4R)-7-methyl-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@@](C(=O)N2C[C@H]3C(C)[C@@H]2CN3c2cc(C(F)(F)F)ccn2)(C(C)C)C1.
What is the InChIKey of [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]-[(1R,4R)-7-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is LVRFLPVLWBEBFW-YANLHUDBSA-N. The full InChI is InChI=1S/C28H40F3N3O3/c1-17(2)27(8-5-19(13-27)11-20-7-10-37-16-24(20)36-4)26(35)34-15-22-18(3)23(34)14-33(22)25-12-21(6-9-32-25)28(29,30)31/h6,9,12,17-20,22-24H,5,7-8,10-11,13-16H2,1-4H3/t18?,19-,20+,22-,23-,24+,27-/m0/s1.
What are the key properties of [(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]-[(1R,4R)-7-methyl-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-propan-2-ylcyclopentyl]-[(1R,4R)-7-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 523.64 g/mol, XLogP of 5.02, 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-propan-2-ylcyclopentyl]-[(1R,4R)-7-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 58305879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).