4-[[N-[(3R)-3-fluoropyrrolidine-1-carbonyl]-3-(trifluoromethyl)anilino]methyl]-2-methylbenzoic acid

C21H20F4N2O3 — CID 172816339

IUPAC4-[[N-[(3R)-3-fluoropyrrolidine-1-carbonyl]-3-(trifluoromethyl)anilino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CN(C(=O)N2CC[C@@H](F)C2)c2cccc(C(F)(F)F)c2)ccc1C(=O)O
InChIInChI=1S/C21H20F4N2O3/c1-13-9-14(5-6-18(13)19(28)29)11-27(20(30)26-8-7-16(22)12-26)17-4-2-3-15(10-17)21(23,24)25/h2-6,9-10,16H,7-8,11-12H2,1H3,(H,28,29)/t16-/m1/s1
InChIKeySWAHDUNNPGUGJP-MRXNPFEDSA-N
MW424.39 g/mol
LogP4.88
Rot. Bonds4

About 4-[[N-[(3R)-3-fluoropyrrolidine-1-carbonyl]-3-(trifluoromethyl)anilino]methyl]-2-methylbenzoic acid

4-[[N-[(3R)-3-fluoropyrrolidine-1-carbonyl]-3-(trifluoromethyl)anilino]methyl]-2-methylbenzoic acid (PubChem CID 172816339) has the molecular formula C21H20F4N2O3 and a molecular weight of 424.39 g/mol. Its IUPAC name is 4-[[N-[(3R)-3-fluoropyrrolidine-1-carbonyl]-3-(trifluoromethyl)anilino]methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[N-[(3R)-3-fluoropyrrolidine-1-carbonyl]-3-(trifluoromethyl)anilino]methyl]-2-methylbenzoic acid
PubChem CID172816339
Molecular FormulaC21H20F4N2O3
Molecular Weight424.39 g/mol
Exact Mass424.14
IUPAC Name4-[[N-[(3R)-3-fluoropyrrolidine-1-carbonyl]-3-(trifluoromethyl)anilino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CN(C(=O)N2CC[C@@H](F)C2)c2cccc(C(F)(F)F)c2)ccc1C(=O)O
InChIInChI=1S/C21H20F4N2O3/c1-13-9-14(5-6-18(13)19(28)29)11-27(20(30)26-8-7-16(22)12-26)17-4-2-3-15(10-17)21(23,24)25/h2-6,9-10,16H,7-8,11-12H2,1H3,(H,28,29)/t16-/m1/s1
InChIKeySWAHDUNNPGUGJP-MRXNPFEDSA-N
XLogP4.88
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 138634163
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CID 140707312
N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-N-[3-(trifluoromethyl)phenyl]acetamide
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N-(3-oxo-3-pyrrolidin-1-ylpropyl)-N-[3-(trifluoromethyl)phenyl]acetamide
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N-[3-(azepan-1-yl)-3-oxopropyl]-N-[3-(trifluoromethyl)phenyl]acetamide
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pyridin-4-ylmethyl-[3-(trifluoromethyl)phenyl]carbamic acid
CID 66996492
(3R)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-iodo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 170096907
3-amino-1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]butan-1-one
CID 120872790
N-[[4-(2-hydroxyacetyl)phenyl]methyl]-N-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]morpholine-4-carboxamide
CID 147811359
2-methyl-4-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]benzoic acid
CID 68884147
(3R)-1-[(2R)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid
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ethyl N-[2-[N-acetyl-3-(trifluoromethyl)anilino]ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of 4-[[N-[(3R)-3-fluoropyrrolidine-1-carbonyl]-3-(trifluoromethyl)anilino]methyl]-2-methylbenzoic acid?
The IUPAC name of 4-[[N-[(3R)-3-fluoropyrrolidine-1-carbonyl]-3-(trifluoromethyl)anilino]methyl]-2-methylbenzoic acid (CID 172816339) is 4-[[N-[(3R)-3-fluoropyrrolidine-1-carbonyl]-3-(trifluoromethyl)anilino]methyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[N-[(3R)-3-fluoropyrrolidine-1-carbonyl]-3-(trifluoromethyl)anilino]methyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[[N-[(3R)-3-fluoropyrrolidine-1-carbonyl]-3-(trifluoromethyl)anilino]methyl]-2-methylbenzoic acid is Cc1cc(CN(C(=O)N2CC[C@@H](F)C2)c2cccc(C(F)(F)F)c2)ccc1C(=O)O.
What is the InChIKey of 4-[[N-[(3R)-3-fluoropyrrolidine-1-carbonyl]-3-(trifluoromethyl)anilino]methyl]-2-methylbenzoic acid?
The InChIKey is SWAHDUNNPGUGJP-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H20F4N2O3/c1-13-9-14(5-6-18(13)19(28)29)11-27(20(30)26-8-7-16(22)12-26)17-4-2-3-15(10-17)21(23,24)25/h2-6,9-10,16H,7-8,11-12H2,1H3,(H,28,29)/t16-/m1/s1.
What are the key properties of 4-[[N-[(3R)-3-fluoropyrrolidine-1-carbonyl]-3-(trifluoromethyl)anilino]methyl]-2-methylbenzoic acid?
4-[[N-[(3R)-3-fluoropyrrolidine-1-carbonyl]-3-(trifluoromethyl)anilino]methyl]-2-methylbenzoic acid has a molecular weight of 424.39 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-[(3R)-3-fluoropyrrolidine-1-carbonyl]-3-(trifluoromethyl)anilino]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 172816339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).