1-[4-[3,5-difluoro-2-[[4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid

C29H26F2N2O4S — CID 68558193

IUPAC1-[4-[3,5-difluoro-2-[[4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
SMILESCOc1ccc(-c2ccc(COc3c(F)cc(F)cc3-c3csc(N4CCC(C(=O)O)CC4)n3)cc2)cc1
InChIInChI=1S/C29H26F2N2O4S/c1-36-23-8-6-20(7-9-23)19-4-2-18(3-5-19)16-37-27-24(14-22(30)15-25(27)31)26-17-38-29(32-26)33-12-10-21(11-13-33)28(34)35/h2-9,14-15,17,21H,10-13,16H2,1H3,(H,34,35)
InChIKeyWDHVNHFVBMMEFA-UHFFFAOYSA-N
MW536.60 g/mol
LogP6.64
Rot. Bonds8

About 1-[4-[3,5-difluoro-2-[[4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid

1-[4-[3,5-difluoro-2-[[4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid (PubChem CID 68558193) has the molecular formula C29H26F2N2O4S and a molecular weight of 536.60 g/mol. Its IUPAC name is 1-[4-[3,5-difluoro-2-[[4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[3,5-difluoro-2-[[4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
PubChem CID68558193
Molecular FormulaC29H26F2N2O4S
Molecular Weight536.60 g/mol
Exact Mass536.16
IUPAC Name1-[4-[3,5-difluoro-2-[[4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
SMILESCOc1ccc(-c2ccc(COc3c(F)cc(F)cc3-c3csc(N4CCC(C(=O)O)CC4)n3)cc2)cc1
InChIInChI=1S/C29H26F2N2O4S/c1-36-23-8-6-20(7-9-23)19-4-2-18(3-5-19)16-37-27-24(14-22(30)15-25(27)31)26-17-38-29(32-26)33-12-10-21(11-13-33)28(34)35/h2-9,14-15,17,21H,10-13,16H2,1H3,(H,34,35)
InChIKeyWDHVNHFVBMMEFA-UHFFFAOYSA-N
XLogP6.64
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-difluoro-2-[[4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[3,5-difluoro-2-[[4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid (CID 68558193) is 1-[4-[3,5-difluoro-2-[[4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[3,5-difluoro-2-[[4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[3,5-difluoro-2-[[4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid is COc1ccc(-c2ccc(COc3c(F)cc(F)cc3-c3csc(N4CCC(C(=O)O)CC4)n3)cc2)cc1.
What is the InChIKey of 1-[4-[3,5-difluoro-2-[[4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
The InChIKey is WDHVNHFVBMMEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N2O4S/c1-36-23-8-6-20(7-9-23)19-4-2-18(3-5-19)16-37-27-24(14-22(30)15-25(27)31)26-17-38-29(32-26)33-12-10-21(11-13-33)28(34)35/h2-9,14-15,17,21H,10-13,16H2,1H3,(H,34,35).
What are the key properties of 1-[4-[3,5-difluoro-2-[[4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?
1-[4-[3,5-difluoro-2-[[4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid has a molecular weight of 536.60 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,5-difluoro-2-[[4-(4-methoxyphenyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 68558193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).