(3S,4S)-1-[3-(4-propan-2-ylphenyl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C19H25F3N2O3 — CID 122002631

IUPAC(3S,4S)-1-[3-(4-propan-2-ylphenyl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)c1ccc(CCCNC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C19H25F3N2O3/c1-12(2)14-7-5-13(6-8-14)4-3-9-23-18(27)24-10-15(17(25)26)16(11-24)19(20,21)22/h5-8,12,15-16H,3-4,9-11H2,1-2H3,(H,23,27)(H,25,26)/t15-,16-/m1/s1
InChIKeyKGPUCBQYMBYFEV-HZPDHXFCSA-N
MW386.41 g/mol
LogP3.65
Rot. Bonds6

About (3S,4S)-1-[3-(4-propan-2-ylphenyl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[3-(4-propan-2-ylphenyl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122002631) has the molecular formula C19H25F3N2O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is (3S,4S)-1-[3-(4-propan-2-ylphenyl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[3-(4-propan-2-ylphenyl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122002631
Molecular FormulaC19H25F3N2O3
Molecular Weight386.41 g/mol
Exact Mass386.18
IUPAC Name(3S,4S)-1-[3-(4-propan-2-ylphenyl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)c1ccc(CCCNC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C19H25F3N2O3/c1-12(2)14-7-5-13(6-8-14)4-3-9-23-18(27)24-10-15(17(25)26)16(11-24)19(20,21)22/h5-8,12,15-16H,3-4,9-11H2,1-2H3,(H,23,27)(H,25,26)/t15-,16-/m1/s1
InChIKeyKGPUCBQYMBYFEV-HZPDHXFCSA-N
XLogP3.65
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-1-[2-(2-methylpentanoylamino)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122015300
(3S,4S)-1-[4-(5-chlorothiophen-2-yl)butylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122013698
N-(3-phenylpropyl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113110182
(3S,4S)-1-[(4-carboxyphenyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122019898
2-(hydroxymethyl)-N-[3-(4-propan-2-ylphenyl)propyl]morpholine-4-carboxamide
CID 71924014
(3S,4S)-1-(4-cyclopentylbutylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004387
(3S,4S)-1-[[4-(methylsulfanylmethyl)phenyl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122014110
(3S,4S)-4-(trifluoromethyl)-1-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011408
(3S,4S)-1-[(2-ethoxy-2-phenylethyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122012075
(3S,4S)-1-[3-(3-methoxyphenoxy)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122003015
4-[3-(4-propan-2-ylphenyl)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673587
(3S,4S)-1-(3-phenylbutan-2-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004867

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-(4-propan-2-ylphenyl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[3-(4-propan-2-ylphenyl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122002631) is (3S,4S)-1-[3-(4-propan-2-ylphenyl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[3-(4-propan-2-ylphenyl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[3-(4-propan-2-ylphenyl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)c1ccc(CCCNC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1.
What is the InChIKey of (3S,4S)-1-[3-(4-propan-2-ylphenyl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KGPUCBQYMBYFEV-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H25F3N2O3/c1-12(2)14-7-5-13(6-8-14)4-3-9-23-18(27)24-10-15(17(25)26)16(11-24)19(20,21)22/h5-8,12,15-16H,3-4,9-11H2,1-2H3,(H,23,27)(H,25,26)/t15-,16-/m1/s1.
What are the key properties of (3S,4S)-1-[3-(4-propan-2-ylphenyl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[3-(4-propan-2-ylphenyl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 386.41 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-(4-propan-2-ylphenyl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122002631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).