(3S,4S)-1-[(5-benzyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C17H16F3N3O3S — CID 122074524

IUPAC(3S,4S)-1-[(5-benzyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Nc2ncc(Cc3ccccc3)s2)C[C@H]1C(F)(F)F
InChIInChI=1S/C17H16F3N3O3S/c18-17(19,20)13-9-23(8-12(13)14(24)25)16(26)22-15-21-7-11(27-15)6-10-4-2-1-3-5-10/h1-5,7,12-13H,6,8-9H2,(H,24,25)(H,21,22,26)/t12-,13-/m1/s1
InChIKeyUGQOMMSIJBDWPH-CHWSQXEVSA-N
MW399.39 g/mol
LogP3.46
Rot. Bonds4

About (3S,4S)-1-[(5-benzyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(5-benzyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122074524) has the molecular formula C17H16F3N3O3S and a molecular weight of 399.39 g/mol. Its IUPAC name is (3S,4S)-1-[(5-benzyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(5-benzyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122074524
Molecular FormulaC17H16F3N3O3S
Molecular Weight399.39 g/mol
Exact Mass399.09
IUPAC Name(3S,4S)-1-[(5-benzyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Nc2ncc(Cc3ccccc3)s2)C[C@H]1C(F)(F)F
InChIInChI=1S/C17H16F3N3O3S/c18-17(19,20)13-9-23(8-12(13)14(24)25)16(26)22-15-21-7-11(27-15)6-10-4-2-1-3-5-10/h1-5,7,12-13H,6,8-9H2,(H,24,25)(H,21,22,26)/t12-,13-/m1/s1
InChIKeyUGQOMMSIJBDWPH-CHWSQXEVSA-N
XLogP3.46
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-[(5-ethyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122085813
N-(5-benzyl-1,3-thiazol-2-yl)-3-methylpiperidine-1-carboxamide
CID 126770563
N-(5-benzyl-1,3-thiazol-2-yl)-3-hydroxypiperidine-1-carboxamide
CID 126767380
1-acetyl-N-(5-benzyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 18130138
N-(5-benzyl-1,3-thiazol-2-yl)-4-cyclopentyl-1,4-diazepane-1-carboxamide
CID 126766658
(3R)-1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 129468818
1-[[5-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122074687
(3S,4S)-1-[(2-fluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073608
(3S,4S)-1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122074009
(3S,4S)-1-(naphthalen-1-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073552
(3S,4S)-1-[(2-bromophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073426
1-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122093544

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(5-benzyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(5-benzyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122074524) is (3S,4S)-1-[(5-benzyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(5-benzyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(5-benzyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)Nc2ncc(Cc3ccccc3)s2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[(5-benzyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UGQOMMSIJBDWPH-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H16F3N3O3S/c18-17(19,20)13-9-23(8-12(13)14(24)25)16(26)22-15-21-7-11(27-15)6-10-4-2-1-3-5-10/h1-5,7,12-13H,6,8-9H2,(H,24,25)(H,21,22,26)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-1-[(5-benzyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(5-benzyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 399.39 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(5-benzyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122074524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).