[(1S)-3-oxo-3-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]propyl]carbamic acid

C20H19F6N3O4 — CID 118286635

IUPAC[(1S)-3-oxo-3-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]propyl]carbamic acid
SMILESC[C@@H](NC(=O)C[C@H](NC(=O)O)c1ccc(C(F)(F)F)cc1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C20H19F6N3O4/c1-11(15-7-6-14(9-27-15)33-10-19(21,22)23)28-17(30)8-16(29-18(31)32)12-2-4-13(5-3-12)20(24,25)26/h2-7,9,11,16,29H,8,10H2,1H3,(H,28,30)(H,31,32)/t11-,16+/m1/s1
InChIKeyKQGJYYQZIGJGIN-BZNIZROVSA-N
MW479.38 g/mol
LogP4.62
Rot. Bonds8

About [(1S)-3-oxo-3-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]propyl]carbamic acid

[(1S)-3-oxo-3-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]propyl]carbamic acid (PubChem CID 118286635) has the molecular formula C20H19F6N3O4 and a molecular weight of 479.38 g/mol. Its IUPAC name is [(1S)-3-oxo-3-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]propyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-3-oxo-3-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]propyl]carbamic acid
PubChem CID118286635
Molecular FormulaC20H19F6N3O4
Molecular Weight479.38 g/mol
Exact Mass479.13
IUPAC Name[(1S)-3-oxo-3-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]propyl]carbamic acid
SMILESC[C@@H](NC(=O)C[C@H](NC(=O)O)c1ccc(C(F)(F)F)cc1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C20H19F6N3O4/c1-11(15-7-6-14(9-27-15)33-10-19(21,22)23)28-17(30)8-16(29-18(31)32)12-2-4-13(5-3-12)20(24,25)26/h2-7,9,11,16,29H,8,10H2,1H3,(H,28,30)(H,31,32)/t11-,16+/m1/s1
InChIKeyKQGJYYQZIGJGIN-BZNIZROVSA-N
XLogP4.62
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.38
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 87341437
2-chloro-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
CID 118497793
N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 87342332
[(1R)-1-(4-chlorophenyl)-3-oxo-3-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]propyl] carbamate
CID 118497729
2-(3,5-dimethylphenoxy)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
CID 67290853
2-(4-phenoxyphenoxy)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
CID 67290582
4-phenoxy-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]benzamide
CID 67290329
N-[(1S)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-4-(trifluoromethoxy)benzamide
CID 87340431
3-(4-chlorophenoxy)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]propanamide
CID 67290991
N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 87342724
2-[4-(3-methylpyrazin-2-yl)phenyl]-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
CID 74819774
N-[1-[5-[(1-methylcyclopropyl)methoxy]-2-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 67289804

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-oxo-3-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]propyl]carbamic acid?
The IUPAC name of [(1S)-3-oxo-3-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]propyl]carbamic acid (CID 118286635) is [(1S)-3-oxo-3-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]propyl]carbamic acid.
What is the SMILES notation for [(1S)-3-oxo-3-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]propyl]carbamic acid?
The canonical SMILES for [(1S)-3-oxo-3-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]propyl]carbamic acid is C[C@@H](NC(=O)C[C@H](NC(=O)O)c1ccc(C(F)(F)F)cc1)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of [(1S)-3-oxo-3-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]propyl]carbamic acid?
The InChIKey is KQGJYYQZIGJGIN-BZNIZROVSA-N. The full InChI is InChI=1S/C20H19F6N3O4/c1-11(15-7-6-14(9-27-15)33-10-19(21,22)23)28-17(30)8-16(29-18(31)32)12-2-4-13(5-3-12)20(24,25)26/h2-7,9,11,16,29H,8,10H2,1H3,(H,28,30)(H,31,32)/t11-,16+/m1/s1.
What are the key properties of [(1S)-3-oxo-3-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]propyl]carbamic acid?
[(1S)-3-oxo-3-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]propyl]carbamic acid has a molecular weight of 479.38 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-oxo-3-[[(1R)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]propyl]carbamic acid is sourced from PubChem (CID 118286635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).