(3S)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]pyrrolidine-3-carboxylic acid

C18H15F3N2O4 — CID 124610315

IUPAC(3S)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)C1
InChIInChI=1S/C18H15F3N2O4/c19-18(20,21)13-3-6-15(22-9-13)27-14-4-1-11(2-5-14)16(24)23-8-7-12(10-23)17(25)26/h1-6,9,12H,7-8,10H2,(H,25,26)/t12-/m0/s1
InChIKeyKMXKKOBWCHZMAI-LBPRGKRZSA-N
MW380.32 g/mol
LogP3.44
Rot. Bonds4

About (3S)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]pyrrolidine-3-carboxylic acid

(3S)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 124610315) has the molecular formula C18H15F3N2O4 and a molecular weight of 380.32 g/mol. Its IUPAC name is (3S)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID124610315
Molecular FormulaC18H15F3N2O4
Molecular Weight380.32 g/mol
Exact Mass380.10
IUPAC Name(3S)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)C1
InChIInChI=1S/C18H15F3N2O4/c19-18(20,21)13-3-6-15(22-9-13)27-14-4-1-11(2-5-14)16(24)23-8-7-12(10-23)17(25)26/h1-6,9,12H,7-8,10H2,(H,25,26)/t12-/m0/s1
InChIKeyKMXKKOBWCHZMAI-LBPRGKRZSA-N
XLogP3.44
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

pyrrolidin-1-yl-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone
CID 78824899
1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63007152
[4-(methylaminomethyl)piperidin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone
CID 119546141
4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 3730311
(3S)-1-(6-phenoxypyridine-3-carbonyl)pyrrolidine-3-carboxamide
CID 94512813
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-(hydroxymethyl)piperidine-1-carboxylate
CID 23636024
(2,3-dimethylpiperazin-1-yl)-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone;dihydrochloride
CID 120571397
[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone
CID 24547998
1-(6-phenylmethoxypyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120533820
N-pyrrolidin-3-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
CID 119453360
1-(4-cyclobutyloxybenzoyl)pyrrolidine-3-carboxylic acid
CID 119354149
N-(1-propan-2-ylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
CID 24532478

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]pyrrolidine-3-carboxylic acid (CID 124610315) is (3S)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CCN(C(=O)c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)C1.
What is the InChIKey of (3S)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is KMXKKOBWCHZMAI-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H15F3N2O4/c19-18(20,21)13-3-6-15(22-9-13)27-14-4-1-11(2-5-14)16(24)23-8-7-12(10-23)17(25)26/h1-6,9,12H,7-8,10H2,(H,25,26)/t12-/m0/s1.
What are the key properties of (3S)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 380.32 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124610315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).