tert-butyl N-[5-(4-chlorophenyl)-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]carbamate

C19H20ClF3N2O3 — CID 67281043

IUPACtert-butyl N-[5-(4-chlorophenyl)-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]carbamate
SMILESC[C@H](Oc1ncc(NC(=O)OC(C)(C)C)cc1-c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C19H20ClF3N2O3/c1-11(19(21,22)23)27-16-15(12-5-7-13(20)8-6-12)9-14(10-24-16)25-17(26)28-18(2,3)4/h5-11H,1-4H3,(H,25,26)/t11-/m0/s1
InChIKeyXVMBHJGIUZBSJX-NSHDSACASA-N
MW416.83 g/mol
LogP6.08
Rot. Bonds4

About tert-butyl N-[5-(4-chlorophenyl)-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]carbamate

tert-butyl N-[5-(4-chlorophenyl)-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]carbamate (PubChem CID 67281043) has the molecular formula C19H20ClF3N2O3 and a molecular weight of 416.83 g/mol. Its IUPAC name is tert-butyl N-[5-(4-chlorophenyl)-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(4-chlorophenyl)-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]carbamate
PubChem CID67281043
Molecular FormulaC19H20ClF3N2O3
Molecular Weight416.83 g/mol
Exact Mass416.11
IUPAC Nametert-butyl N-[5-(4-chlorophenyl)-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]carbamate
SMILESC[C@H](Oc1ncc(NC(=O)OC(C)(C)C)cc1-c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C19H20ClF3N2O3/c1-11(19(21,22)23)27-16-15(12-5-7-13(20)8-6-12)9-14(10-24-16)25-17(26)28-18(2,3)4/h5-11H,1-4H3,(H,25,26)/t11-/m0/s1
InChIKeyXVMBHJGIUZBSJX-NSHDSACASA-N
XLogP6.08
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.83
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(4-chlorophenyl)-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-(4-chlorophenyl)-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]carbamate (CID 67281043) is tert-butyl N-[5-(4-chlorophenyl)-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(4-chlorophenyl)-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(4-chlorophenyl)-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]carbamate is C[C@H](Oc1ncc(NC(=O)OC(C)(C)C)cc1-c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of tert-butyl N-[5-(4-chlorophenyl)-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]carbamate?
The InChIKey is XVMBHJGIUZBSJX-NSHDSACASA-N. The full InChI is InChI=1S/C19H20ClF3N2O3/c1-11(19(21,22)23)27-16-15(12-5-7-13(20)8-6-12)9-14(10-24-16)25-17(26)28-18(2,3)4/h5-11H,1-4H3,(H,25,26)/t11-/m0/s1.
What are the key properties of tert-butyl N-[5-(4-chlorophenyl)-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]carbamate?
tert-butyl N-[5-(4-chlorophenyl)-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]carbamate has a molecular weight of 416.83 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(4-chlorophenyl)-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]carbamate is sourced from PubChem (CID 67281043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).