(3S)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid

C21H18F3N3O4S — CID 66768888

IUPAC(3S)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)Nc1cccn(Cc2cccs2)c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3N3O4S/c22-21(23,24)14-5-1-4-13(10-14)17(11-18(28)29)26-20(31)25-16-7-2-8-27(19(16)30)12-15-6-3-9-32-15/h1-10,17H,11-12H2,(H,28,29)(H2,25,26,31)/t17-/m0/s1
InChIKeyZIZHMFFFFKSHAG-KRWDZBQOSA-N
MW465.45 g/mol
LogP4.31
Rot. Bonds7

About (3S)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid

(3S)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 66768888) has the molecular formula C21H18F3N3O4S and a molecular weight of 465.45 g/mol. Its IUPAC name is (3S)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
PubChem CID66768888
Molecular FormulaC21H18F3N3O4S
Molecular Weight465.45 g/mol
Exact Mass465.10
IUPAC Name(3S)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)Nc1cccn(Cc2cccs2)c1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3N3O4S/c22-21(23,24)14-5-1-4-13(10-14)17(11-18(28)29)26-20(31)25-16-7-2-8-27(19(16)30)12-15-6-3-9-32-15/h1-10,17H,11-12H2,(H,28,29)(H2,25,26,31)/t17-/m0/s1
InChIKeyZIZHMFFFFKSHAG-KRWDZBQOSA-N
XLogP4.31
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of (3S)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid (CID 66768888) is (3S)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid is O=C(O)C[C@H](NC(=O)Nc1cccn(Cc2cccs2)c1=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3S)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is ZIZHMFFFFKSHAG-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18F3N3O4S/c22-21(23,24)14-5-1-4-13(10-14)17(11-18(28)29)26-20(31)25-16-7-2-8-27(19(16)30)12-15-6-3-9-32-15/h1-10,17H,11-12H2,(H,28,29)(H2,25,26,31)/t17-/m0/s1.
What are the key properties of (3S)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid?
(3S)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 465.45 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]-3-[3-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 66768888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).