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

C16H16F6N2O3 — CID 122011408

IUPAC(3S,4S)-4-(trifluoromethyl)-1-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@H](NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H16F6N2O3/c1-8(9-2-4-10(5-3-9)15(17,18)19)23-14(27)24-6-11(13(25)26)12(7-24)16(20,21)22/h2-5,8,11-12H,6-7H2,1H3,(H,23,27)(H,25,26)/t8-,11+,12+/m0/s1
InChIKeyJMYLWVOLYXLFGK-XXILOJSOSA-N
MW398.30 g/mol
LogP3.67
Rot. Bonds3

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

(3S,4S)-4-(trifluoromethyl)-1-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122011408) has the molecular formula C16H16F6N2O3 and a molecular weight of 398.30 g/mol. Its IUPAC name is (3S,4S)-4-(trifluoromethyl)-1-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-(trifluoromethyl)-1-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122011408
Molecular FormulaC16H16F6N2O3
Molecular Weight398.30 g/mol
Exact Mass398.11
IUPAC Name(3S,4S)-4-(trifluoromethyl)-1-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@H](NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H16F6N2O3/c1-8(9-2-4-10(5-3-9)15(17,18)19)23-14(27)24-6-11(13(25)26)12(7-24)16(20,21)22/h2-5,8,11-12H,6-7H2,1H3,(H,23,27)(H,25,26)/t8-,11+,12+/m0/s1
InChIKeyJMYLWVOLYXLFGK-XXILOJSOSA-N
XLogP3.67
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-1-[1-(4-methyl-3-nitrophenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122005269
(3S,4S)-1-(3-phenylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004867
(3S,4S)-1-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122011688
(3S,4S)-1-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122015732
(3S,4S)-1-[1-(3-pyrazol-1-ylphenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004591
(3S,4S)-1-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122006794
(3S,4S)-1-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004427
(3S,4S)-1-[3-(4-propan-2-ylphenyl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122002631
(3aS,6aR)-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122011419
(3S,4S)-1-(4-cyclohexylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122002489
(3S,4S)-1-(4-ethylsulfanylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004507
(3S,4S)-1-(2-methylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951080

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(trifluoromethyl)-1-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-(trifluoromethyl)-1-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122011408) is (3S,4S)-4-(trifluoromethyl)-1-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-(trifluoromethyl)-1-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-(trifluoromethyl)-1-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid is C[C@H](NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3S,4S)-4-(trifluoromethyl)-1-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JMYLWVOLYXLFGK-XXILOJSOSA-N. The full InChI is InChI=1S/C16H16F6N2O3/c1-8(9-2-4-10(5-3-9)15(17,18)19)23-14(27)24-6-11(13(25)26)12(7-24)16(20,21)22/h2-5,8,11-12H,6-7H2,1H3,(H,23,27)(H,25,26)/t8-,11+,12+/m0/s1.
What are the key properties of (3S,4S)-4-(trifluoromethyl)-1-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-(trifluoromethyl)-1-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 398.30 g/mol, XLogP of 3.67, 3 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-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122011408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).