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

C19H19ClF3N3O4 — CID 118286620

IUPAC[(2S)-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@H](Cc1cccc(Cl)c1)NC(=O)O)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C19H19ClF3N3O4/c1-11(15-6-5-14(9-24-15)30-10-19(21,22)23)25-17(27)16(26-18(28)29)8-12-3-2-4-13(20)7-12/h2-7,9,11,16,26H,8,10H2,1H3,(H,25,27)(H,28,29)/t11-,16+/m1/s1
InChIKeyRTXLKOIMTVQISO-BZNIZROVSA-N
MW445.83 g/mol
LogP3.73
Rot. Bonds8

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

[(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamic acid (PubChem CID 118286620) has the molecular formula C19H19ClF3N3O4 and a molecular weight of 445.83 g/mol. Its IUPAC name is [(2S)-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 Name[(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamic acid
PubChem CID118286620
Molecular FormulaC19H19ClF3N3O4
Molecular Weight445.83 g/mol
Exact Mass445.10
IUPAC Name[(2S)-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@H](Cc1cccc(Cl)c1)NC(=O)O)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C19H19ClF3N3O4/c1-11(15-6-5-14(9-24-15)30-10-19(21,22)23)25-17(27)16(26-18(28)29)8-12-3-2-4-13(20)7-12/h2-7,9,11,16,26H,8,10H2,1H3,(H,25,27)(H,28,29)/t11-,16+/m1/s1
InChIKeyRTXLKOIMTVQISO-BZNIZROVSA-N
XLogP3.73
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.83
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-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 [(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamic acid (CID 118286620) is [(2S)-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 [(2S)-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 [(2S)-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@H](Cc1cccc(Cl)c1)NC(=O)O)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of [(2S)-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 RTXLKOIMTVQISO-BZNIZROVSA-N. The full InChI is InChI=1S/C19H19ClF3N3O4/c1-11(15-6-5-14(9-24-15)30-10-19(21,22)23)25-17(27)16(26-18(28)29)8-12-3-2-4-13(20)7-12/h2-7,9,11,16,26H,8,10H2,1H3,(H,25,27)(H,28,29)/t11-,16+/m1/s1.
What are the key properties of [(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propan-2-yl]carbamic acid?
[(2S)-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 445.83 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-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 118286620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).