(3S,4S)-1-[[2-(trifluoromethoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H12F6N2O4 — CID 122075015

IUPAC(3S,4S)-1-[[2-(trifluoromethoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Nc2ccccc2OC(F)(F)F)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H12F6N2O4/c15-13(16,17)8-6-22(5-7(8)11(23)24)12(25)21-9-3-1-2-4-10(9)26-14(18,19)20/h1-4,7-8H,5-6H2,(H,21,25)(H,23,24)/t7-,8-/m1/s1
InChIKeyCZVSKCUASDOQSY-HTQZYQBOSA-N
MW386.25 g/mol
LogP3.31
Rot. Bonds3

About (3S,4S)-1-[[2-(trifluoromethoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[[2-(trifluoromethoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122075015) has the molecular formula C14H12F6N2O4 and a molecular weight of 386.25 g/mol. Its IUPAC name is (3S,4S)-1-[[2-(trifluoromethoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[[2-(trifluoromethoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122075015
Molecular FormulaC14H12F6N2O4
Molecular Weight386.25 g/mol
Exact Mass386.07
IUPAC Name(3S,4S)-1-[[2-(trifluoromethoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Nc2ccccc2OC(F)(F)F)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H12F6N2O4/c15-13(16,17)8-6-22(5-7(8)11(23)24)12(25)21-9-3-1-2-4-10(9)26-14(18,19)20/h1-4,7-8H,5-6H2,(H,21,25)(H,23,24)/t7-,8-/m1/s1
InChIKeyCZVSKCUASDOQSY-HTQZYQBOSA-N
XLogP3.31
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-[(2-fluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073608
(3S,4S)-1-[(2-bromophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073426
(3S,4S)-1-(naphthalen-1-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073552
N-[2-(trifluoromethoxy)phenyl]pyrrolidine-1-carboxamide
CID 47201193
(3S,4S)-4-(trifluoromethyl)-1-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122086588
(3S,4S)-1-[(2,4-difluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073726
(3S,4S)-1-[(3-phenoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122078048
(3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122077295
(3S,4S)-1-[(4-methyl-2-propoxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122076847
(3S,4S)-1-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122076891
(3S,4S)-1-[(3-bromophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073434
(3S,4S)-1-[(5-methoxy-2-propan-2-yloxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122079628

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[2-(trifluoromethoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[[2-(trifluoromethoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122075015) is (3S,4S)-1-[[2-(trifluoromethoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[[2-(trifluoromethoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[[2-(trifluoromethoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)Nc2ccccc2OC(F)(F)F)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[[2-(trifluoromethoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CZVSKCUASDOQSY-HTQZYQBOSA-N. The full InChI is InChI=1S/C14H12F6N2O4/c15-13(16,17)8-6-22(5-7(8)11(23)24)12(25)21-9-3-1-2-4-10(9)26-14(18,19)20/h1-4,7-8H,5-6H2,(H,21,25)(H,23,24)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-[[2-(trifluoromethoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[[2-(trifluoromethoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 386.25 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[2-(trifluoromethoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122075015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).