benzyl N-[(2R)-1,3-dihydroxy-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]carbamate

C18H19F3N2O5 — CID 118058312

IUPACbenzyl N-[(2R)-1,3-dihydroxy-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]carbamate
SMILESO=C(N[C@H](CO)C(O)c1ccc(OCC(F)(F)F)nc1)OCc1ccccc1
InChIInChI=1S/C18H19F3N2O5/c19-18(20,21)11-28-15-7-6-13(8-22-15)16(25)14(9-24)23-17(26)27-10-12-4-2-1-3-5-12/h1-8,14,16,24-25H,9-11H2,(H,23,26)/t14-,16?/m1/s1
InChIKeyBZTDFVXDEPNUBN-IURRXHLWSA-N
MW400.35 g/mol
LogP2.34
Rot. Bonds8

About benzyl N-[(2R)-1,3-dihydroxy-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]carbamate

benzyl N-[(2R)-1,3-dihydroxy-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]carbamate (PubChem CID 118058312) has the molecular formula C18H19F3N2O5 and a molecular weight of 400.35 g/mol. Its IUPAC name is benzyl N-[(2R)-1,3-dihydroxy-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1,3-dihydroxy-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]carbamate
PubChem CID118058312
Molecular FormulaC18H19F3N2O5
Molecular Weight400.35 g/mol
Exact Mass400.12
IUPAC Namebenzyl N-[(2R)-1,3-dihydroxy-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]carbamate
SMILESO=C(N[C@H](CO)C(O)c1ccc(OCC(F)(F)F)nc1)OCc1ccccc1
InChIInChI=1S/C18H19F3N2O5/c19-18(20,21)11-28-15-7-6-13(8-22-15)16(25)14(9-24)23-17(26)27-10-12-4-2-1-3-5-12/h1-8,14,16,24-25H,9-11H2,(H,23,26)/t14-,16?/m1/s1
InChIKeyBZTDFVXDEPNUBN-IURRXHLWSA-N
XLogP2.34
TPSA100.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze benzyl N-[(2R)-1,3-dihydroxy-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[1,6-dihydroxy-1,4-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 22905759
(2R,3R)-3-(6-fluoro-3-pyridinyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
CID 125457923
benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
CID 825900
benzyl N-[(2S)-1-[[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 15514013
benzyl N-[(2S,3S)-1,1,1-trifluoro-3-hydroxy-3-phenylpropan-2-yl]carbamate
CID 11782745
benzyl N-[(1R,2S)-1-(4-bromophenyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 139886115
benzyl N-[(3S)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]carbamate
CID 58800085
3-bromo-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propane-1,2-diol
CID 171860909
3-(phenylmethoxycarbonylamino)-3-(2,2,2-trifluoroethoxy)propanoic acid
CID 175256770
benzyl N-[3-(6-hydrazinyl-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171855731
benzyl N-[(3S)-1-hydroxy-3-methoxybutan-2-yl]carbamate
CID 144673303
2-phenoxy-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]benzamide
CID 118497754

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1,3-dihydroxy-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1,3-dihydroxy-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]carbamate (CID 118058312) is benzyl N-[(2R)-1,3-dihydroxy-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1,3-dihydroxy-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1,3-dihydroxy-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]carbamate is O=C(N[C@H](CO)C(O)c1ccc(OCC(F)(F)F)nc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-1,3-dihydroxy-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]carbamate?
The InChIKey is BZTDFVXDEPNUBN-IURRXHLWSA-N. The full InChI is InChI=1S/C18H19F3N2O5/c19-18(20,21)11-28-15-7-6-13(8-22-15)16(25)14(9-24)23-17(26)27-10-12-4-2-1-3-5-12/h1-8,14,16,24-25H,9-11H2,(H,23,26)/t14-,16?/m1/s1.
What are the key properties of benzyl N-[(2R)-1,3-dihydroxy-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]carbamate?
benzyl N-[(2R)-1,3-dihydroxy-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]carbamate has a molecular weight of 400.35 g/mol, XLogP of 2.34, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1,3-dihydroxy-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propan-2-yl]carbamate is sourced from PubChem (CID 118058312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).