[(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone;[(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone

C42H37F9N6O5 — CID 87259821

IUPAC[(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone;[(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
SMILESCc1ccc(C(F)(F)F)c(C(=O)N2CC[C@@H](CNc3nc4cccc(F)c4o3)C2)c1.O=C(c1ccccc1OC(F)(F)C(F)F)N1CC[C@@H](CNc2nc3cccc(F)c3o2)C1
InChIInChI=1S/C21H18F5N3O3.C21H19F4N3O2/c22-14-5-3-6-15-17(14)31-20(28-15)27-10-12-8-9-29(11-12)18(30)13-4-1-2-7-16(13)32-21(25,26)19(23)24;1-12-5-6-15(21(23,24)25)14(9-12)19(29)28-8-7-13(11-28)10-26-20-27-17-4-2-3-16(22)18(17)30-20/h1-7,12,19H,8-11H2,(H,27,28);2-6,9,13H,7-8,10-11H2,1H3,(H,26,27)/t12-;13-/m00/s1
InChIKeyMAMRAYMCIYLREP-YDCMEUSMSA-N
MW876.78 g/mol
LogP9.65
Rot. Bonds11

About [(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone;[(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone

[(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone;[(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone (PubChem CID 87259821) has the molecular formula C42H37F9N6O5 and a molecular weight of 876.78 g/mol. Its IUPAC name is [(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone;[(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone;[(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
PubChem CID87259821
Molecular FormulaC42H37F9N6O5
Molecular Weight876.78 g/mol
Exact Mass876.27
IUPAC Name[(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone;[(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
SMILESCc1ccc(C(F)(F)F)c(C(=O)N2CC[C@@H](CNc3nc4cccc(F)c4o3)C2)c1.O=C(c1ccccc1OC(F)(F)C(F)F)N1CC[C@@H](CNc2nc3cccc(F)c3o2)C1
InChIInChI=1S/C21H18F5N3O3.C21H19F4N3O2/c22-14-5-3-6-15-17(14)31-20(28-15)27-10-12-8-9-29(11-12)18(30)13-4-1-2-7-16(13)32-21(25,26)19(23)24;1-12-5-6-15(21(23,24)25)14(9-12)19(29)28-8-7-13(11-28)10-26-20-27-17-4-2-3-16(22)18(17)30-20/h1-7,12,19H,8-11H2,(H,27,28);2-6,9,13H,7-8,10-11H2,1H3,(H,26,27)/t12-;13-/m00/s1
InChIKeyMAMRAYMCIYLREP-YDCMEUSMSA-N
XLogP9.65
TPSA125.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.78
LogP ≤ 59.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone;[(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone;[(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?
The IUPAC name of [(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone;[(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone (CID 87259821) is [(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone;[(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone.
What is the SMILES notation for [(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone;[(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?
The canonical SMILES for [(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone;[(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone is Cc1ccc(C(F)(F)F)c(C(=O)N2CC[C@@H](CNc3nc4cccc(F)c4o3)C2)c1.O=C(c1ccccc1OC(F)(F)C(F)F)N1CC[C@@H](CNc2nc3cccc(F)c3o2)C1.
What is the InChIKey of [(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone;[(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?
The InChIKey is MAMRAYMCIYLREP-YDCMEUSMSA-N. The full InChI is InChI=1S/C21H18F5N3O3.C21H19F4N3O2/c22-14-5-3-6-15-17(14)31-20(28-15)27-10-12-8-9-29(11-12)18(30)13-4-1-2-7-16(13)32-21(25,26)19(23)24;1-12-5-6-15(21(23,24)25)14(9-12)19(29)28-8-7-13(11-28)10-26-20-27-17-4-2-3-16(22)18(17)30-20/h1-7,12,19H,8-11H2,(H,27,28);2-6,9,13H,7-8,10-11H2,1H3,(H,26,27)/t12-;13-/m00/s1.
What are the key properties of [(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone;[(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone?
[(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone;[(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone has a molecular weight of 876.78 g/mol, XLogP of 9.65, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone;[(3S)-3-[[(7-fluoro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone is sourced from PubChem (CID 87259821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).