benzyl N-[(2S)-1-hydroxy-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate

C20H21F3N2O4 — CID 129273455

IUPACbenzyl N-[(2S)-1-hydroxy-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate
SMILESC=CCOc1cc(C(F)(F)F)cc(C(O)[C@H](C)NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C20H21F3N2O4/c1-3-9-28-17-11-15(20(21,22)23)10-16(25-17)18(26)13(2)24-19(27)29-12-14-7-5-4-6-8-14/h3-8,10-11,13,18,26H,1,9,12H2,2H3,(H,24,27)/t13-,18?/m0/s1
InChIKeyPXMJCOWJZWGVBF-FVRDMJKUSA-N
MW410.39 g/mol
LogP4.01
Rot. Bonds8

About benzyl N-[(2S)-1-hydroxy-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate

benzyl N-[(2S)-1-hydroxy-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate (PubChem CID 129273455) has the molecular formula C20H21F3N2O4 and a molecular weight of 410.39 g/mol. Its IUPAC name is benzyl N-[(2S)-1-hydroxy-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-hydroxy-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate
PubChem CID129273455
Molecular FormulaC20H21F3N2O4
Molecular Weight410.39 g/mol
Exact Mass410.15
IUPAC Namebenzyl N-[(2S)-1-hydroxy-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate
SMILESC=CCOc1cc(C(F)(F)F)cc(C(O)[C@H](C)NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C20H21F3N2O4/c1-3-9-28-17-11-15(20(21,22)23)10-16(25-17)18(26)13(2)24-19(27)29-12-14-7-5-4-6-8-14/h3-8,10-11,13,18,26H,1,9,12H2,2H3,(H,24,27)/t13-,18?/m0/s1
InChIKeyPXMJCOWJZWGVBF-FVRDMJKUSA-N
XLogP4.01
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-hydroxy-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-hydroxy-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate (CID 129273455) is benzyl N-[(2S)-1-hydroxy-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-hydroxy-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-hydroxy-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate is C=CCOc1cc(C(F)(F)F)cc(C(O)[C@H](C)NC(=O)OCc2ccccc2)n1.
What is the InChIKey of benzyl N-[(2S)-1-hydroxy-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate?
The InChIKey is PXMJCOWJZWGVBF-FVRDMJKUSA-N. The full InChI is InChI=1S/C20H21F3N2O4/c1-3-9-28-17-11-15(20(21,22)23)10-16(25-17)18(26)13(2)24-19(27)29-12-14-7-5-4-6-8-14/h3-8,10-11,13,18,26H,1,9,12H2,2H3,(H,24,27)/t13-,18?/m0/s1.
What are the key properties of benzyl N-[(2S)-1-hydroxy-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate?
benzyl N-[(2S)-1-hydroxy-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate has a molecular weight of 410.39 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-hydroxy-1-[6-prop-2-enoxy-4-(trifluoromethyl)-2-pyridinyl]propan-2-yl]carbamate is sourced from PubChem (CID 129273455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).