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

C16H14F3N3O3S — CID 122074444

IUPAC(3S,4S)-1-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Nc2ccc(-c3nccs3)cc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H14F3N3O3S/c17-16(18,19)12-8-22(7-11(12)14(23)24)15(25)21-10-3-1-9(2-4-10)13-20-5-6-26-13/h1-6,11-12H,7-8H2,(H,21,25)(H,23,24)/t11-,12-/m1/s1
InChIKeyBOCMQNCTIYRFOR-VXGBXAGGSA-N
MW385.37 g/mol
LogP3.54
Rot. Bonds3

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

(3S,4S)-1-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122074444) has the molecular formula C16H14F3N3O3S and a molecular weight of 385.37 g/mol. Its IUPAC name is (3S,4S)-1-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122074444
Molecular FormulaC16H14F3N3O3S
Molecular Weight385.37 g/mol
Exact Mass385.07
IUPAC Name(3S,4S)-1-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Nc2ccc(-c3nccs3)cc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H14F3N3O3S/c17-16(18,19)12-8-22(7-11(12)14(23)24)15(25)21-10-3-1-9(2-4-10)13-20-5-6-26-13/h1-6,11-12H,7-8H2,(H,21,25)(H,23,24)/t11-,12-/m1/s1
InChIKeyBOCMQNCTIYRFOR-VXGBXAGGSA-N
XLogP3.54
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-1-carboxamide
CID 75502898
(3S,4S)-1-[(4-propan-2-yloxyphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122076386
(3S,4S)-1-[(2,4-dimethyl-3-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122093187
(3S,4S)-1-[[4-[acetyl(cyclopropyl)amino]phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122094374
4-benzoyl-N-[4-(1,3-thiazol-2-yl)phenyl]-1,4-diazepane-1-carboxamide
CID 112824892
(3S,4S)-1-[(2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122078942
(3S,4S)-1-[(3-bromophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073434
(3S,4S)-1-[(3-chloro-4-ethylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122093338
(3S,4S)-1-[[3-(difluoromethyl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122078746
(3S,4S)-1-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122090871
(3S,4S)-1-[(3-phenyl-1,2,4-thiadiazol-5-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122076891
(3S,4S)-1-(2,3-dihydro-1-benzofuran-5-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122075811

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122074444) is (3S,4S)-1-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)Nc2ccc(-c3nccs3)cc2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BOCMQNCTIYRFOR-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H14F3N3O3S/c17-16(18,19)12-8-22(7-11(12)14(23)24)15(25)21-10-3-1-9(2-4-10)13-20-5-6-26-13/h1-6,11-12H,7-8H2,(H,21,25)(H,23,24)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 385.37 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122074444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).