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

C17H17F6NO3 — CID 120951077

IUPAC(3S,4S)-4-(trifluoromethyl)-1-[3-[2-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
SMILESCC(CC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H17F6NO3/c1-9(10-4-2-3-5-12(10)16(18,19)20)6-14(25)24-7-11(15(26)27)13(8-24)17(21,22)23/h2-5,9,11,13H,6-8H2,1H3,(H,26,27)/t9?,11-,13-/m1/s1
InChIKeyCCORYJQGHPIOEI-HRBVQNPCSA-N
MW397.32 g/mol
LogP3.92
Rot. Bonds4

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

(3S,4S)-4-(trifluoromethyl)-1-[3-[2-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 120951077) has the molecular formula C17H17F6NO3 and a molecular weight of 397.32 g/mol. Its IUPAC name is (3S,4S)-4-(trifluoromethyl)-1-[3-[2-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-(trifluoromethyl)-1-[3-[2-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
PubChem CID120951077
Molecular FormulaC17H17F6NO3
Molecular Weight397.32 g/mol
Exact Mass397.11
IUPAC Name(3S,4S)-4-(trifluoromethyl)-1-[3-[2-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid
SMILESCC(CC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H17F6NO3/c1-9(10-4-2-3-5-12(10)16(18,19)20)6-14(25)24-7-11(15(26)27)13(8-24)17(21,22)23/h2-5,9,11,13H,6-8H2,1H3,(H,26,27)/t9?,11-,13-/m1/s1
InChIKeyCCORYJQGHPIOEI-HRBVQNPCSA-N
XLogP3.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one
CID 124779347
(2S)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid
CID 124688478
6-methyl-1-[3-[2-(trifluoromethyl)phenyl]butanoyl]piperidine-3-carboxylic acid
CID 122113516
(3R)-1-[(3R)-3-(methylamino)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one
CID 124587837
2-[4-[3-[2-(trifluoromethyl)phenyl]butanoyl]morpholin-2-yl]acetic acid
CID 119248673
1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[2-(trifluoromethyl)phenyl]butan-1-one
CID 120997643
(3S,4S)-1-(2-methylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951080
(3S,4S)-1-[2-(2-ethoxyphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950377
(3S,4S)-4-methyl-1-(3-phenylbutanoyl)pyrrolidine-3-carboxylic acid
CID 120951995
(3S,4S)-1-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122011688
(3S,4S)-1-(2-naphthalen-1-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120949149
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 119664312

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(trifluoromethyl)-1-[3-[2-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-(trifluoromethyl)-1-[3-[2-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid (CID 120951077) is (3S,4S)-4-(trifluoromethyl)-1-[3-[2-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-(trifluoromethyl)-1-[3-[2-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-(trifluoromethyl)-1-[3-[2-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid is CC(CC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1ccccc1C(F)(F)F.
What is the InChIKey of (3S,4S)-4-(trifluoromethyl)-1-[3-[2-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is CCORYJQGHPIOEI-HRBVQNPCSA-N. The full InChI is InChI=1S/C17H17F6NO3/c1-9(10-4-2-3-5-12(10)16(18,19)20)6-14(25)24-7-11(15(26)27)13(8-24)17(21,22)23/h2-5,9,11,13H,6-8H2,1H3,(H,26,27)/t9?,11-,13-/m1/s1.
What are the key properties of (3S,4S)-4-(trifluoromethyl)-1-[3-[2-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-(trifluoromethyl)-1-[3-[2-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 397.32 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(trifluoromethyl)-1-[3-[2-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).