tert-butyl-[3-(3-chlorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamic acid

C23H27ClF3N3O4 — CID 67291214

IUPACtert-butyl-[3-(3-chlorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamic acid
SMILESC[C@@H](NC(=O)C(Cc1cccc(Cl)c1)N(C(=O)O)C(C)(C)C)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C23H27ClF3N3O4/c1-14(18-9-8-17(12-28-18)34-13-23(25,26)27)29-20(31)19(30(21(32)33)22(2,3)4)11-15-6-5-7-16(24)10-15/h5-10,12,14,19H,11,13H2,1-4H3,(H,29,31)(H,32,33)/t14-,19?/m1/s1
InChIKeyHXRJMTOZBOSELM-MJTSIZKDSA-N
MW501.93 g/mol
LogP5.24
Rot. Bonds8

About tert-butyl-[3-(3-chlorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamic acid

tert-butyl-[3-(3-chlorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamic acid (PubChem CID 67291214) has the molecular formula C23H27ClF3N3O4 and a molecular weight of 501.93 g/mol. Its IUPAC name is tert-butyl-[3-(3-chlorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[3-(3-chlorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamic acid
PubChem CID67291214
Molecular FormulaC23H27ClF3N3O4
Molecular Weight501.93 g/mol
Exact Mass501.16
IUPAC Nametert-butyl-[3-(3-chlorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamic acid
SMILESC[C@@H](NC(=O)C(Cc1cccc(Cl)c1)N(C(=O)O)C(C)(C)C)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C23H27ClF3N3O4/c1-14(18-9-8-17(12-28-18)34-13-23(25,26)27)29-20(31)19(30(21(32)33)22(2,3)4)11-15-6-5-7-16(24)10-15/h5-10,12,14,19H,11,13H2,1-4H3,(H,29,31)(H,32,33)/t14-,19?/m1/s1
InChIKeyHXRJMTOZBOSELM-MJTSIZKDSA-N
XLogP5.24
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.93
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-(3-chlorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[3-(3-chlorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamic acid (CID 67291214) is tert-butyl-[3-(3-chlorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[3-(3-chlorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[3-(3-chlorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamic acid is C[C@@H](NC(=O)C(Cc1cccc(Cl)c1)N(C(=O)O)C(C)(C)C)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of tert-butyl-[3-(3-chlorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamic acid?
The InChIKey is HXRJMTOZBOSELM-MJTSIZKDSA-N. The full InChI is InChI=1S/C23H27ClF3N3O4/c1-14(18-9-8-17(12-28-18)34-13-23(25,26)27)29-20(31)19(30(21(32)33)22(2,3)4)11-15-6-5-7-16(24)10-15/h5-10,12,14,19H,11,13H2,1-4H3,(H,29,31)(H,32,33)/t14-,19?/m1/s1.
What are the key properties of tert-butyl-[3-(3-chlorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamic acid?
tert-butyl-[3-(3-chlorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamic acid has a molecular weight of 501.93 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-(3-chlorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamic acid is sourced from PubChem (CID 67291214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).