methyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(1-methylpiperidin-4-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate

C27H33F3N2O3 — CID 156807056

IUPACmethyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(1-methylpiperidin-4-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)N[C@@H](c1ccc2c(c1)oc1ccc(C3CCN(C)CC3)cc12)C(F)(F)F
InChIInChI=1S/C27H33F3N2O3/c1-16(2)13-22(26(33)34-4)31-25(27(28,29)30)19-5-7-20-21-14-18(17-9-11-32(3)12-10-17)6-8-23(21)35-24(20)15-19/h5-8,14-17,22,25,31H,9-13H2,1-4H3/t22-,25-/m0/s1
InChIKeySYTFCPDHSMFUPI-DHLKQENFSA-N
MW490.57 g/mol
LogP6.18
Rot. Bonds7

About methyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(1-methylpiperidin-4-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate

methyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(1-methylpiperidin-4-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate (PubChem CID 156807056) has the molecular formula C27H33F3N2O3 and a molecular weight of 490.57 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(1-methylpiperidin-4-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(1-methylpiperidin-4-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate
PubChem CID156807056
Molecular FormulaC27H33F3N2O3
Molecular Weight490.57 g/mol
Exact Mass490.24
IUPAC Namemethyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(1-methylpiperidin-4-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)N[C@@H](c1ccc2c(c1)oc1ccc(C3CCN(C)CC3)cc12)C(F)(F)F
InChIInChI=1S/C27H33F3N2O3/c1-16(2)13-22(26(33)34-4)31-25(27(28,29)30)19-5-7-20-21-14-18(17-9-11-32(3)12-10-17)6-8-23(21)35-24(20)15-19/h5-8,14-17,22,25,31H,9-13H2,1-4H3/t22-,25-/m0/s1
InChIKeySYTFCPDHSMFUPI-DHLKQENFSA-N
XLogP6.18
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.57
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(1-methylpiperidin-4-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(1-methylpiperidin-4-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate (CID 156807056) is methyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(1-methylpiperidin-4-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(1-methylpiperidin-4-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(1-methylpiperidin-4-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate is COC(=O)[C@H](CC(C)C)N[C@@H](c1ccc2c(c1)oc1ccc(C3CCN(C)CC3)cc12)C(F)(F)F.
What is the InChIKey of methyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(1-methylpiperidin-4-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate?
The InChIKey is SYTFCPDHSMFUPI-DHLKQENFSA-N. The full InChI is InChI=1S/C27H33F3N2O3/c1-16(2)13-22(26(33)34-4)31-25(27(28,29)30)19-5-7-20-21-14-18(17-9-11-32(3)12-10-17)6-8-23(21)35-24(20)15-19/h5-8,14-17,22,25,31H,9-13H2,1-4H3/t22-,25-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(1-methylpiperidin-4-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate?
methyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(1-methylpiperidin-4-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate has a molecular weight of 490.57 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[8-(1-methylpiperidin-4-yl)dibenzofuran-3-yl]ethyl]amino]pentanoate is sourced from PubChem (CID 156807056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).