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

C17H22F5N3O3S — CID 156774289

IUPAC2-[2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CC(NC3CCC(C(F)(F)F)CC3)CC2COC(F)F)s1
InChIInChI=1S/C17H22F5N3O3S/c18-15(19)28-8-12-5-11(7-25(12)16-23-6-13(29-16)14(26)27)24-10-3-1-9(2-4-10)17(20,21)22/h6,9-12,15,24H,1-5,7-8H2,(H,26,27)
InChIKeyNFGKUDDEZGKJOI-UHFFFAOYSA-N
MW443.44 g/mol
LogP3.74
Rot. Bonds7

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

2-[2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 156774289) has the molecular formula C17H22F5N3O3S and a molecular weight of 443.44 g/mol. Its IUPAC name is 2-[2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID156774289
Molecular FormulaC17H22F5N3O3S
Molecular Weight443.44 g/mol
Exact Mass443.13
IUPAC Name2-[2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CC(NC3CCC(C(F)(F)F)CC3)CC2COC(F)F)s1
InChIInChI=1S/C17H22F5N3O3S/c18-15(19)28-8-12-5-11(7-25(12)16-23-6-13(29-16)14(26)27)24-10-3-1-9(2-4-10)17(20,21)22/h6,9-12,15,24H,1-5,7-8H2,(H,26,27)
InChIKeyNFGKUDDEZGKJOI-UHFFFAOYSA-N
XLogP3.74
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid (CID 156774289) is 2-[2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(N2CC(NC3CCC(C(F)(F)F)CC3)CC2COC(F)F)s1.
What is the InChIKey of 2-[2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is NFGKUDDEZGKJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F5N3O3S/c18-15(19)28-8-12-5-11(7-25(12)16-23-6-13(29-16)14(26)27)24-10-3-1-9(2-4-10)17(20,21)22/h6,9-12,15,24H,1-5,7-8H2,(H,26,27).
What are the key properties of 2-[2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid?
2-[2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 443.44 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 156774289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).