2,2,2-trifluoro-N-[(1R)-3-[(1R,4R,7S)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-propan-2-ylcyclopentyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]acetamide

C28H36F6N4O5 — CID 91138294

IUPAC2,2,2-trifluoro-N-[(1R)-3-[(1R,4R,7S)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-propan-2-ylcyclopentyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]acetamide
SMILESCO[C@@H]1COCC[C@@H]1N(C(=O)C(F)(F)F)[C@@H]1CCC(C(=O)N2C[C@@H]3[C@H](O)[C@H]2CN3c2cc(C(F)(F)F)ccn2)(C(C)C)C1
InChIInChI=1S/C28H36F6N4O5/c1-15(2)26(7-4-17(11-26)38(25(41)28(32,33)34)18-6-9-43-14-21(18)42-3)24(40)37-13-19-23(39)20(37)12-36(19)22-10-16(5-8-35-22)27(29,30)31/h5,8,10,15,17-21,23,39H,4,6-7,9,11-14H2,1-3H3/t17-,18+,19-,20-,21-,23+,26?/m1/s1
InChIKeyKTUZOHHLUXWSQA-UECLBCADSA-N
MW622.61 g/mol
LogP3.25
Rot. Bonds6

About 2,2,2-trifluoro-N-[(1R)-3-[(1R,4R,7S)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-propan-2-ylcyclopentyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]acetamide

2,2,2-trifluoro-N-[(1R)-3-[(1R,4R,7S)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-propan-2-ylcyclopentyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]acetamide (PubChem CID 91138294) has the molecular formula C28H36F6N4O5 and a molecular weight of 622.61 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(1R)-3-[(1R,4R,7S)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-propan-2-ylcyclopentyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(1R)-3-[(1R,4R,7S)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-propan-2-ylcyclopentyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]acetamide
PubChem CID91138294
Molecular FormulaC28H36F6N4O5
Molecular Weight622.61 g/mol
Exact Mass622.26
IUPAC Name2,2,2-trifluoro-N-[(1R)-3-[(1R,4R,7S)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-propan-2-ylcyclopentyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]acetamide
SMILESCO[C@@H]1COCC[C@@H]1N(C(=O)C(F)(F)F)[C@@H]1CCC(C(=O)N2C[C@@H]3[C@H](O)[C@H]2CN3c2cc(C(F)(F)F)ccn2)(C(C)C)C1
InChIInChI=1S/C28H36F6N4O5/c1-15(2)26(7-4-17(11-26)38(25(41)28(32,33)34)18-6-9-43-14-21(18)42-3)24(40)37-13-19-23(39)20(37)12-36(19)22-10-16(5-8-35-22)27(29,30)31/h5,8,10,15,17-21,23,39H,4,6-7,9,11-14H2,1-3H3/t17-,18+,19-,20-,21-,23+,26?/m1/s1
InChIKeyKTUZOHHLUXWSQA-UECLBCADSA-N
XLogP3.25
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.61
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,2,2-trifluoro-N-[(1R)-3-[(1R,4R,7S)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-propan-2-ylcyclopentyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(1R)-3-[(1R,4R,7S)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-propan-2-ylcyclopentyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(1R)-3-[(1R,4R,7S)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-propan-2-ylcyclopentyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]acetamide (CID 91138294) is 2,2,2-trifluoro-N-[(1R)-3-[(1R,4R,7S)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-propan-2-ylcyclopentyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(1R)-3-[(1R,4R,7S)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-propan-2-ylcyclopentyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(1R)-3-[(1R,4R,7S)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-propan-2-ylcyclopentyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]acetamide is CO[C@@H]1COCC[C@@H]1N(C(=O)C(F)(F)F)[C@@H]1CCC(C(=O)N2C[C@@H]3[C@H](O)[C@H]2CN3c2cc(C(F)(F)F)ccn2)(C(C)C)C1.
What is the InChIKey of 2,2,2-trifluoro-N-[(1R)-3-[(1R,4R,7S)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-propan-2-ylcyclopentyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]acetamide?
The InChIKey is KTUZOHHLUXWSQA-UECLBCADSA-N. The full InChI is InChI=1S/C28H36F6N4O5/c1-15(2)26(7-4-17(11-26)38(25(41)28(32,33)34)18-6-9-43-14-21(18)42-3)24(40)37-13-19-23(39)20(37)12-36(19)22-10-16(5-8-35-22)27(29,30)31/h5,8,10,15,17-21,23,39H,4,6-7,9,11-14H2,1-3H3/t17-,18+,19-,20-,21-,23+,26?/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[(1R)-3-[(1R,4R,7S)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-propan-2-ylcyclopentyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]acetamide?
2,2,2-trifluoro-N-[(1R)-3-[(1R,4R,7S)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-propan-2-ylcyclopentyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]acetamide has a molecular weight of 622.61 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(1R)-3-[(1R,4R,7S)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-propan-2-ylcyclopentyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]acetamide is sourced from PubChem (CID 91138294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).