(2S,3S)-2-azido-3-(4-chlorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid

C15H10ClF3N4O2 — CID 126664510

IUPAC(2S,3S)-2-azido-3-(4-chlorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
SMILES[N-]=[N+]=N[C@H](C(=O)O)[C@@H](c1ccc(Cl)cc1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C15H10ClF3N4O2/c16-10-4-1-8(2-5-10)12(13(14(24)25)22-23-20)9-3-6-11(21-7-9)15(17,18)19/h1-7,12-13H,(H,24,25)/t12-,13-/m0/s1
InChIKeyLRBDVMHCKPZOSB-STQMWFEESA-N
MW370.72 g/mol
LogP4.65
Rot. Bonds5

About (2S,3S)-2-azido-3-(4-chlorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid

(2S,3S)-2-azido-3-(4-chlorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid (PubChem CID 126664510) has the molecular formula C15H10ClF3N4O2 and a molecular weight of 370.72 g/mol. Its IUPAC name is (2S,3S)-2-azido-3-(4-chlorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-azido-3-(4-chlorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
PubChem CID126664510
Molecular FormulaC15H10ClF3N4O2
Molecular Weight370.72 g/mol
Exact Mass370.04
IUPAC Name(2S,3S)-2-azido-3-(4-chlorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
SMILES[N-]=[N+]=N[C@H](C(=O)O)[C@@H](c1ccc(Cl)cc1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C15H10ClF3N4O2/c16-10-4-1-8(2-5-10)12(13(14(24)25)22-23-20)9-3-6-11(21-7-9)15(17,18)19/h1-7,12-13H,(H,24,25)/t12-,13-/m0/s1
InChIKeyLRBDVMHCKPZOSB-STQMWFEESA-N
XLogP4.65
TPSA98.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.72
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-azido-3,3-bis(4-chlorophenyl)propanoic acid
CID 86726383
(2S,3R)-2-azido-3-(4-chlorophenyl)-3-phenylpropanoic acid
CID 90046539
(2S,3S)-2-azido-3-(4-chlorophenyl)-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 90046627
2,3-dihydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
CID 170824360
(2R,3R)-2-azido-3-(4-chlorophenyl)-3-(3,3-difluorocyclobutyl)propanoic acid
CID 118366849
5-(1-phenylpropyl)-2-(trifluoromethyl)pyridine
CID 142219929
1-(4-chlorophenyl)-3-phenyl-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]pyrazole-4-carboxamide
CID 46917889
5-(1-iodoethyl)-2-(trifluoromethyl)pyridine
CID 142294771
3-[2-azido-3,3-bis(4-chlorophenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 90686160
ethyl 2-azido-2-(4-chlorophenyl)acetate
CID 135075502
N-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]acetamide
CID 68813957
5-[(2S)-butan-2-yl]-2-(trifluoromethyl)pyridine
CID 66695263

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-azido-3-(4-chlorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid?
The IUPAC name of (2S,3S)-2-azido-3-(4-chlorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid (CID 126664510) is (2S,3S)-2-azido-3-(4-chlorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid.
What is the SMILES notation for (2S,3S)-2-azido-3-(4-chlorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid?
The canonical SMILES for (2S,3S)-2-azido-3-(4-chlorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid is [N-]=[N+]=N[C@H](C(=O)O)[C@@H](c1ccc(Cl)cc1)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of (2S,3S)-2-azido-3-(4-chlorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid?
The InChIKey is LRBDVMHCKPZOSB-STQMWFEESA-N. The full InChI is InChI=1S/C15H10ClF3N4O2/c16-10-4-1-8(2-5-10)12(13(14(24)25)22-23-20)9-3-6-11(21-7-9)15(17,18)19/h1-7,12-13H,(H,24,25)/t12-,13-/m0/s1.
What are the key properties of (2S,3S)-2-azido-3-(4-chlorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid?
(2S,3S)-2-azido-3-(4-chlorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid has a molecular weight of 370.72 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-azido-3-(4-chlorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid is sourced from PubChem (CID 126664510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).