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

C16H16F6N2O3 — CID 122086588

IUPAC(3S,4S)-4-(trifluoromethyl)-1-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Nc2ccccc2CCC(F)(F)F)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H16F6N2O3/c17-15(18,19)6-5-9-3-1-2-4-12(9)23-14(27)24-7-10(13(25)26)11(8-24)16(20,21)22/h1-4,10-11H,5-8H2,(H,23,27)(H,25,26)/t10-,11-/m1/s1
InChIKeyYCBSNFMBINRRQX-GHMZBOCLSA-N
MW398.30 g/mol
LogP3.91
Rot. Bonds4

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

(3S,4S)-4-(trifluoromethyl)-1-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122086588) has the molecular formula C16H16F6N2O3 and a molecular weight of 398.30 g/mol. Its IUPAC name is (3S,4S)-4-(trifluoromethyl)-1-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-(trifluoromethyl)-1-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122086588
Molecular FormulaC16H16F6N2O3
Molecular Weight398.30 g/mol
Exact Mass398.11
IUPAC Name(3S,4S)-4-(trifluoromethyl)-1-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Nc2ccccc2CCC(F)(F)F)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H16F6N2O3/c17-15(18,19)6-5-9-3-1-2-4-12(9)23-14(27)24-7-10(13(25)26)11(8-24)16(20,21)22/h1-4,10-11H,5-8H2,(H,23,27)(H,25,26)/t10-,11-/m1/s1
InChIKeyYCBSNFMBINRRQX-GHMZBOCLSA-N
XLogP3.91
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-1-[(2-fluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073608
(3S,4S)-1-(naphthalen-1-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073552
(3S,4S)-1-[(2-bromophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073426
(3S,4S)-1-[[2-(trifluoromethoxy)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122075015
(3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122077295
4-methyl-1-[(2-propylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63721642
(3S,4S)-1-[(2,4-difluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073726
(3S,4S)-1-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122076891
(3S,4S)-1-[(5-benzyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122074524
(3S,4S)-1-[(3-bromophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073434
(3S,4S)-1-(2-benzylsulfinylethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122002692
(3S,4S)-1-[2-(2-ethylanilino)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954144

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(trifluoromethyl)-1-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-(trifluoromethyl)-1-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122086588) is (3S,4S)-4-(trifluoromethyl)-1-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-(trifluoromethyl)-1-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-(trifluoromethyl)-1-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)Nc2ccccc2CCC(F)(F)F)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-4-(trifluoromethyl)-1-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is YCBSNFMBINRRQX-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H16F6N2O3/c17-15(18,19)6-5-9-3-1-2-4-12(9)23-14(27)24-7-10(13(25)26)11(8-24)16(20,21)22/h1-4,10-11H,5-8H2,(H,23,27)(H,25,26)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-4-(trifluoromethyl)-1-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-(trifluoromethyl)-1-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 398.30 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(trifluoromethyl)-1-[[2-(3,3,3-trifluoropropyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122086588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).