(3S,4S)-1-[1-(3-pyrazol-1-ylphenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C18H19F3N4O3 — CID 122004591

IUPAC(3S,4S)-1-[1-(3-pyrazol-1-ylphenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1cccc(-n2cccn2)c1
InChIInChI=1S/C18H19F3N4O3/c1-11(12-4-2-5-13(8-12)25-7-3-6-22-25)23-17(28)24-9-14(16(26)27)15(10-24)18(19,20)21/h2-8,11,14-15H,9-10H2,1H3,(H,23,28)(H,26,27)/t11?,14-,15-/m1/s1
InChIKeyYVGSXAMQJHBOQX-PJYWTSEFSA-N
MW396.37 g/mol
LogP2.84
Rot. Bonds4

About (3S,4S)-1-[1-(3-pyrazol-1-ylphenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[1-(3-pyrazol-1-ylphenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122004591) has the molecular formula C18H19F3N4O3 and a molecular weight of 396.37 g/mol. Its IUPAC name is (3S,4S)-1-[1-(3-pyrazol-1-ylphenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[1-(3-pyrazol-1-ylphenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122004591
Molecular FormulaC18H19F3N4O3
Molecular Weight396.37 g/mol
Exact Mass396.14
IUPAC Name(3S,4S)-1-[1-(3-pyrazol-1-ylphenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1cccc(-n2cccn2)c1
InChIInChI=1S/C18H19F3N4O3/c1-11(12-4-2-5-13(8-12)25-7-3-6-22-25)23-17(28)24-9-14(16(26)27)15(10-24)18(19,20)21/h2-8,11,14-15H,9-10H2,1H3,(H,23,28)(H,26,27)/t11?,14-,15-/m1/s1
InChIKeyYVGSXAMQJHBOQX-PJYWTSEFSA-N
XLogP2.84
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1R,2S)-2-[[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125119060
(3S,4S)-1-[1-(1-phenyltriazol-4-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122006794
(3S,4S)-4-(trifluoromethyl)-1-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011408
N-[1-(3-pyrazol-1-ylphenyl)ethyl]acetamide
CID 175743985
(3S,4S)-1-(3-phenylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004867
(2R,3S)-2-methyl-N-[1-(3-pyrazol-1-ylphenyl)ethyl]morpholine-3-carboxamide
CID 120933166
(3S,4S)-1-[1-(4-methyl-3-nitrophenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122005269
(1R,2R,3R,4R)-3-[[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124865201
(5S)-5-methyl-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]-1,4-thiazepane-4-carboxamide
CID 99827842
(3S,4S)-1-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122011688
(2S,4S)-2-methyl-N-[1-(3-pyrazol-1-ylphenyl)ethyl]piperidine-4-carboxamide
CID 120633546
(3S,4S)-1-[[3-(difluoromethyl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122078746

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-(3-pyrazol-1-ylphenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[1-(3-pyrazol-1-ylphenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122004591) is (3S,4S)-1-[1-(3-pyrazol-1-ylphenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[1-(3-pyrazol-1-ylphenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[1-(3-pyrazol-1-ylphenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(NC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1)c1cccc(-n2cccn2)c1.
What is the InChIKey of (3S,4S)-1-[1-(3-pyrazol-1-ylphenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YVGSXAMQJHBOQX-PJYWTSEFSA-N. The full InChI is InChI=1S/C18H19F3N4O3/c1-11(12-4-2-5-13(8-12)25-7-3-6-22-25)23-17(28)24-9-14(16(26)27)15(10-24)18(19,20)21/h2-8,11,14-15H,9-10H2,1H3,(H,23,28)(H,26,27)/t11?,14-,15-/m1/s1.
What are the key properties of (3S,4S)-1-[1-(3-pyrazol-1-ylphenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[1-(3-pyrazol-1-ylphenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 396.37 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-(3-pyrazol-1-ylphenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122004591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).