(3S,4S)-1-[3-(pyridin-3-ylmethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C19H17F3N2O4 — CID 120951216

IUPAC(3S,4S)-1-[3-(pyridin-3-ylmethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2cccc(OCc3cccnc3)c2)C[C@H]1C(F)(F)F
InChIInChI=1S/C19H17F3N2O4/c20-19(21,22)16-10-24(9-15(16)18(26)27)17(25)13-4-1-5-14(7-13)28-11-12-3-2-6-23-8-12/h1-8,15-16H,9-11H2,(H,26,27)/t15-,16-/m1/s1
InChIKeyANFCDOVIEKOOFD-HZPDHXFCSA-N
MW394.35 g/mol
LogP3.00
Rot. Bonds5

About (3S,4S)-1-[3-(pyridin-3-ylmethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[3-(pyridin-3-ylmethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951216) has the molecular formula C19H17F3N2O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is (3S,4S)-1-[3-(pyridin-3-ylmethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[3-(pyridin-3-ylmethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951216
Molecular FormulaC19H17F3N2O4
Molecular Weight394.35 g/mol
Exact Mass394.11
IUPAC Name(3S,4S)-1-[3-(pyridin-3-ylmethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2cccc(OCc3cccnc3)c2)C[C@H]1C(F)(F)F
InChIInChI=1S/C19H17F3N2O4/c20-19(21,22)16-10-24(9-15(16)18(26)27)17(25)13-4-1-5-14(7-13)28-11-12-3-2-6-23-8-12/h1-8,15-16H,9-11H2,(H,26,27)/t15-,16-/m1/s1
InChIKeyANFCDOVIEKOOFD-HZPDHXFCSA-N
XLogP3.00
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(pyridin-3-ylmethoxy)benzoyl]piperidine-4-carboxylic acid
CID 119349727
(3S,4S)-1-(3-phenoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951795
[(3R)-3-aminopyrrolidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 119410482
[(3R)-3-aminopyrrolidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
CID 119410481
3-[[3-[4-(2-pyridin-3-ylacetyl)piperazine-1-carbonyl]phenoxy]methyl]benzoic acid
CID 58347609
(4-anilinopiperidin-1-yl)-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 86826233
1-[3-(pyridin-3-ylmethoxy)benzoyl]piperidine-2-carboxylic acid
CID 102553843
(4-methylsulfonylpiperazin-1-yl)-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 55822313
[4-(1-aminoethyl)piperidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone;dihydrochloride
CID 119517993
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 124692147
1-[3-(pyridin-3-ylmethoxy)phenyl]ethanone
CID 24704115
(4-amino-2-methylpiperidin-1-yl)-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 122149100

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-(pyridin-3-ylmethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[3-(pyridin-3-ylmethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951216) is (3S,4S)-1-[3-(pyridin-3-ylmethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[3-(pyridin-3-ylmethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[3-(pyridin-3-ylmethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)c2cccc(OCc3cccnc3)c2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[3-(pyridin-3-ylmethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ANFCDOVIEKOOFD-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H17F3N2O4/c20-19(21,22)16-10-24(9-15(16)18(26)27)17(25)13-4-1-5-14(7-13)28-11-12-3-2-6-23-8-12/h1-8,15-16H,9-11H2,(H,26,27)/t15-,16-/m1/s1.
What are the key properties of (3S,4S)-1-[3-(pyridin-3-ylmethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[3-(pyridin-3-ylmethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 394.35 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-(pyridin-3-ylmethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).