(3S,4S)-4-(trifluoromethyl)-1-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid

C16H23F3N4O3 — CID 122003767

IUPAC(3S,4S)-4-(trifluoromethyl)-1-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1nn(C)c(C)c1CC(C)NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C16H23F3N4O3/c1-8(5-11-9(2)21-22(4)10(11)3)20-15(26)23-6-12(14(24)25)13(7-23)16(17,18)19/h8,12-13H,5-7H2,1-4H3,(H,20,26)(H,24,25)/t8?,12-,13-/m1/s1
InChIKeyULWHXUHRRORZJO-INYFRXACSA-N
MW376.38 g/mol
LogP1.87
Rot. Bonds4

About (3S,4S)-4-(trifluoromethyl)-1-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-(trifluoromethyl)-1-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122003767) has the molecular formula C16H23F3N4O3 and a molecular weight of 376.38 g/mol. Its IUPAC name is (3S,4S)-4-(trifluoromethyl)-1-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-(trifluoromethyl)-1-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122003767
Molecular FormulaC16H23F3N4O3
Molecular Weight376.38 g/mol
Exact Mass376.17
IUPAC Name(3S,4S)-4-(trifluoromethyl)-1-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1nn(C)c(C)c1CC(C)NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C16H23F3N4O3/c1-8(5-11-9(2)21-22(4)10(11)3)20-15(26)23-6-12(14(24)25)13(7-23)16(17,18)19/h8,12-13H,5-7H2,1-4H3,(H,20,26)(H,24,25)/t8?,12-,13-/m1/s1
InChIKeyULWHXUHRRORZJO-INYFRXACSA-N
XLogP1.87
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-ylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122003063
2-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylcarbamoyl]cyclopropane-1-carboxylic acid
CID 122146158
(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-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951616
2-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]cyclopropane-1-carboxylic acid
CID 112718318
(3S)-3-(1,2,4-triazol-1-yl)-N-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]piperidine-1-carboxamide
CID 124608677
(3S,4S)-1-(3-phenylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004867
(3S,4S)-4-(trifluoromethyl)-1-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011408
(2R)-2-(hydroxymethyl)-N-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]pyrrolidine-1-carboxamide
CID 95967699
(2S)-2-(hydroxymethyl)-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]pyrrolidine-1-carboxamide
CID 111508000
4-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]benzene-1,4-dicarboxamide
CID 119138224

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(trifluoromethyl)-1-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-(trifluoromethyl)-1-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 122003767) is (3S,4S)-4-(trifluoromethyl)-1-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-(trifluoromethyl)-1-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-(trifluoromethyl)-1-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid is Cc1nn(C)c(C)c1CC(C)NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-4-(trifluoromethyl)-1-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ULWHXUHRRORZJO-INYFRXACSA-N. The full InChI is InChI=1S/C16H23F3N4O3/c1-8(5-11-9(2)21-22(4)10(11)3)20-15(26)23-6-12(14(24)25)13(7-23)16(17,18)19/h8,12-13H,5-7H2,1-4H3,(H,20,26)(H,24,25)/t8?,12-,13-/m1/s1.
What are the key properties of (3S,4S)-4-(trifluoromethyl)-1-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-(trifluoromethyl)-1-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 376.38 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(trifluoromethyl)-1-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-ylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122003767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).