(3S,4S)-1-[1-oxo-1-(2,2,2-trifluoroethylcarbamoylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

C12H16ClF6N3O4 — CID 120954523

IUPAC(3S,4S)-1-[1-oxo-1-(2,2,2-trifluoroethylcarbamoylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCC(C(=O)NC(=O)NCC(F)(F)F)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.Cl
InChIInChI=1S/C12H15F6N3O4.ClH/c1-5(8(22)20-10(25)19-4-11(13,14)15)21-2-6(9(23)24)7(3-21)12(16,17)18;/h5-7H,2-4H2,1H3,(H,23,24)(H2,19,20,22,25);1H/t5?,6-,7-;/m1./s1
InChIKeyBXZVFUAQEXWOJJ-IDRRLRINSA-N
MW415.72 g/mol
LogP1.38
Rot. Bonds4

About (3S,4S)-1-[1-oxo-1-(2,2,2-trifluoroethylcarbamoylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

(3S,4S)-1-[1-oxo-1-(2,2,2-trifluoroethylcarbamoylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 120954523) has the molecular formula C12H16ClF6N3O4 and a molecular weight of 415.72 g/mol. Its IUPAC name is (3S,4S)-1-[1-oxo-1-(2,2,2-trifluoroethylcarbamoylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-1-[1-oxo-1-(2,2,2-trifluoroethylcarbamoylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID120954523
Molecular FormulaC12H16ClF6N3O4
Molecular Weight415.72 g/mol
Exact Mass415.07
IUPAC Name(3S,4S)-1-[1-oxo-1-(2,2,2-trifluoroethylcarbamoylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCC(C(=O)NC(=O)NCC(F)(F)F)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.Cl
InChIInChI=1S/C12H15F6N3O4.ClH/c1-5(8(22)20-10(25)19-4-11(13,14)15)21-2-6(9(23)24)7(3-21)12(16,17)18;/h5-7H,2-4H2,1H3,(H,23,24)(H2,19,20,22,25);1H/t5?,6-,7-;/m1./s1
InChIKeyBXZVFUAQEXWOJJ-IDRRLRINSA-N
XLogP1.38
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.72
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954404
(2R)-N-(2,2,2-trifluoroethylcarbamoyl)-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]propanamide
CID 129429877
N-(2,2,2-trifluoroethylcarbamoyl)-2-(2,2,6-trimethylmorpholin-4-yl)propanamide
CID 48632914
(3S,4S)-1-[1-(ethylcarbamoylamino)-1-oxopropan-2-yl]-4-methylpyrrolidine-3-carboxylic acid
CID 114086173
(3S,4S)-1-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954521
(2R)-2-(4-acetamidopiperidin-1-yl)-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
CID 94377099
(3S,4S)-1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954045
(2R)-N-methyl-4-[(2R)-1-oxo-1-(2,2,2-trifluoroethylcarbamoylamino)propan-2-yl]morpholine-2-carboxamide
CID 124741883
(3S,4S)-1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954493
(3S,4S)-1-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954280
(3S,4S)-1-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953830
(3S,4S)-1-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954047

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-oxo-1-(2,2,2-trifluoroethylcarbamoylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S,4S)-1-[1-oxo-1-(2,2,2-trifluoroethylcarbamoylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 120954523) is (3S,4S)-1-[1-oxo-1-(2,2,2-trifluoroethylcarbamoylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4S)-1-[1-oxo-1-(2,2,2-trifluoroethylcarbamoylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4S)-1-[1-oxo-1-(2,2,2-trifluoroethylcarbamoylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is CC(C(=O)NC(=O)NCC(F)(F)F)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.Cl.
What is the InChIKey of (3S,4S)-1-[1-oxo-1-(2,2,2-trifluoroethylcarbamoylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is BXZVFUAQEXWOJJ-IDRRLRINSA-N. The full InChI is InChI=1S/C12H15F6N3O4.ClH/c1-5(8(22)20-10(25)19-4-11(13,14)15)21-2-6(9(23)24)7(3-21)12(16,17)18;/h5-7H,2-4H2,1H3,(H,23,24)(H2,19,20,22,25);1H/t5?,6-,7-;/m1./s1.
What are the key properties of (3S,4S)-1-[1-oxo-1-(2,2,2-trifluoroethylcarbamoylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
(3S,4S)-1-[1-oxo-1-(2,2,2-trifluoroethylcarbamoylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 415.72 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-oxo-1-(2,2,2-trifluoroethylcarbamoylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 120954523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).