1-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-2-(trifluoromethyl)piperidine-4-carboxylic acid

C30H34F3N3O4S — CID 71264900

IUPAC1-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-2-(trifluoromethyl)piperidine-4-carboxylic acid
SMILESCc1ccc(OCc2ccc(CN3CCOCC3)cc2C)c(-c2csc(N3CCC(C(=O)O)CC3C(F)(F)F)n2)c1
InChIInChI=1S/C30H34F3N3O4S/c1-19-3-6-26(40-17-23-5-4-21(14-20(23)2)16-35-9-11-39-12-10-35)24(13-19)25-18-41-29(34-25)36-8-7-22(28(37)38)15-27(36)30(31,32)33/h3-6,13-14,18,22,27H,7-12,15-17H2,1-2H3,(H,37,38)
InChIKeyKPOOWDZZZKHSRC-UHFFFAOYSA-N
MW589.68 g/mol
LogP6.07
Rot. Bonds8

About 1-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-2-(trifluoromethyl)piperidine-4-carboxylic acid

1-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-2-(trifluoromethyl)piperidine-4-carboxylic acid (PubChem CID 71264900) has the molecular formula C30H34F3N3O4S and a molecular weight of 589.68 g/mol. Its IUPAC name is 1-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-2-(trifluoromethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-2-(trifluoromethyl)piperidine-4-carboxylic acid
PubChem CID71264900
Molecular FormulaC30H34F3N3O4S
Molecular Weight589.68 g/mol
Exact Mass589.22
IUPAC Name1-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-2-(trifluoromethyl)piperidine-4-carboxylic acid
SMILESCc1ccc(OCc2ccc(CN3CCOCC3)cc2C)c(-c2csc(N3CCC(C(=O)O)CC3C(F)(F)F)n2)c1
InChIInChI=1S/C30H34F3N3O4S/c1-19-3-6-26(40-17-23-5-4-21(14-20(23)2)16-35-9-11-39-12-10-35)24(13-19)25-18-41-29(34-25)36-8-7-22(28(37)38)15-27(36)30(31,32)33/h3-6,13-14,18,22,27H,7-12,15-17H2,1-2H3,(H,37,38)
InChIKeyKPOOWDZZZKHSRC-UHFFFAOYSA-N
XLogP6.07
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.68
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-2-(trifluoromethyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-2-(trifluoromethyl)piperidine-4-carboxylic acid (CID 71264900) is 1-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-2-(trifluoromethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-2-(trifluoromethyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-2-(trifluoromethyl)piperidine-4-carboxylic acid is Cc1ccc(OCc2ccc(CN3CCOCC3)cc2C)c(-c2csc(N3CCC(C(=O)O)CC3C(F)(F)F)n2)c1.
What is the InChIKey of 1-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-2-(trifluoromethyl)piperidine-4-carboxylic acid?
The InChIKey is KPOOWDZZZKHSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N3O4S/c1-19-3-6-26(40-17-23-5-4-21(14-20(23)2)16-35-9-11-39-12-10-35)24(13-19)25-18-41-29(34-25)36-8-7-22(28(37)38)15-27(36)30(31,32)33/h3-6,13-14,18,22,27H,7-12,15-17H2,1-2H3,(H,37,38).
What are the key properties of 1-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-2-(trifluoromethyl)piperidine-4-carboxylic acid?
1-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-2-(trifluoromethyl)piperidine-4-carboxylic acid has a molecular weight of 589.68 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-2-(trifluoromethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 71264900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).