2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid

C17H21F5N2O4S — CID 156774304

IUPAC2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2C[C@@H](OC3CCC(C(F)(F)F)CC3)C[C@H]2COC(F)F)s1
InChIInChI=1S/C17H21F5N2O4S/c18-15(19)27-8-10-5-12(7-24(10)16-23-6-13(29-16)14(25)26)28-11-3-1-9(2-4-11)17(20,21)22/h6,9-12,15H,1-5,7-8H2,(H,25,26)/t9?,10-,11?,12-/m0/s1
InChIKeyZXQBCRXVEAYKRX-ADPBJBESSA-N
MW444.42 g/mol
LogP4.17
Rot. Bonds7

About 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid

2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 156774304) has the molecular formula C17H21F5N2O4S and a molecular weight of 444.42 g/mol. Its IUPAC name is 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID156774304
Molecular FormulaC17H21F5N2O4S
Molecular Weight444.42 g/mol
Exact Mass444.11
IUPAC Name2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2C[C@@H](OC3CCC(C(F)(F)F)CC3)C[C@H]2COC(F)F)s1
InChIInChI=1S/C17H21F5N2O4S/c18-15(19)27-8-10-5-12(7-24(10)16-23-6-13(29-16)14(25)26)28-11-3-1-9(2-4-11)17(20,21)22/h6,9-12,15H,1-5,7-8H2,(H,25,26)/t9?,10-,11?,12-/m0/s1
InChIKeyZXQBCRXVEAYKRX-ADPBJBESSA-N
XLogP4.17
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid (CID 156774304) is 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(N2C[C@@H](OC3CCC(C(F)(F)F)CC3)C[C@H]2COC(F)F)s1.
What is the InChIKey of 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZXQBCRXVEAYKRX-ADPBJBESSA-N. The full InChI is InChI=1S/C17H21F5N2O4S/c18-15(19)27-8-10-5-12(7-24(10)16-23-6-13(29-16)14(25)26)28-11-3-1-9(2-4-11)17(20,21)22/h6,9-12,15H,1-5,7-8H2,(H,25,26)/t9?,10-,11?,12-/m0/s1.
What are the key properties of 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid?
2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 444.42 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 156774304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).