methyl 3-[[(1S)-1-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]ethyl]amino]-4-(trifluoromethyl)benzoate

C24H35F3N2O5 — CID 166745700

IUPACmethyl 3-[[(1S)-1-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]ethyl]amino]-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)c(N[C@@H](C)C2CCC(N(CCO)C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C24H35F3N2O5/c1-15(28-20-14-17(21(31)33-5)8-11-19(20)24(25,26)27)16-6-9-18(10-7-16)29(12-13-30)22(32)34-23(2,3)4/h8,11,14-16,18,28,30H,6-7,9-10,12-13H2,1-5H3/t15-,16?,18?/m0/s1
InChIKeyPJYIQGJONPKYTL-HJOIGYKYSA-N
MW488.55 g/mol
LogP5.08
Rot. Bonds7

About methyl 3-[[(1S)-1-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]ethyl]amino]-4-(trifluoromethyl)benzoate

methyl 3-[[(1S)-1-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]ethyl]amino]-4-(trifluoromethyl)benzoate (PubChem CID 166745700) has the molecular formula C24H35F3N2O5 and a molecular weight of 488.55 g/mol. Its IUPAC name is methyl 3-[[(1S)-1-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]ethyl]amino]-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-[[(1S)-1-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]ethyl]amino]-4-(trifluoromethyl)benzoate
PubChem CID166745700
Molecular FormulaC24H35F3N2O5
Molecular Weight488.55 g/mol
Exact Mass488.25
IUPAC Namemethyl 3-[[(1S)-1-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]ethyl]amino]-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)c(N[C@@H](C)C2CCC(N(CCO)C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C24H35F3N2O5/c1-15(28-20-14-17(21(31)33-5)8-11-19(20)24(25,26)27)16-6-9-18(10-7-16)29(12-13-30)22(32)34-23(2,3)4/h8,11,14-16,18,28,30H,6-7,9-10,12-13H2,1-5H3/t15-,16?,18?/m0/s1
InChIKeyPJYIQGJONPKYTL-HJOIGYKYSA-N
XLogP5.08
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1S)-1-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]ethyl]amino]-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-[[(1S)-1-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]ethyl]amino]-4-(trifluoromethyl)benzoate (CID 166745700) is methyl 3-[[(1S)-1-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]ethyl]amino]-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-[[(1S)-1-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]ethyl]amino]-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-[[(1S)-1-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]ethyl]amino]-4-(trifluoromethyl)benzoate is COC(=O)c1ccc(C(F)(F)F)c(N[C@@H](C)C2CCC(N(CCO)C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of methyl 3-[[(1S)-1-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]ethyl]amino]-4-(trifluoromethyl)benzoate?
The InChIKey is PJYIQGJONPKYTL-HJOIGYKYSA-N. The full InChI is InChI=1S/C24H35F3N2O5/c1-15(28-20-14-17(21(31)33-5)8-11-19(20)24(25,26)27)16-6-9-18(10-7-16)29(12-13-30)22(32)34-23(2,3)4/h8,11,14-16,18,28,30H,6-7,9-10,12-13H2,1-5H3/t15-,16?,18?/m0/s1.
What are the key properties of methyl 3-[[(1S)-1-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]ethyl]amino]-4-(trifluoromethyl)benzoate?
methyl 3-[[(1S)-1-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]ethyl]amino]-4-(trifluoromethyl)benzoate has a molecular weight of 488.55 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1S)-1-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]ethyl]amino]-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 166745700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).