3-(carboxymethoxy)-4-methyl-5-[3-[[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid

C27H27F3N2O7S2 — CID 68833282

IUPAC3-(carboxymethoxy)-4-methyl-5-[3-[[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
SMILESCc1c(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccc(C(F)(F)F)cc4)CC3)c2)sc(C(=O)O)c1OCC(=O)O
InChIInChI=1S/C27H27F3N2O7S2/c1-16-23(39-14-22(33)34)25(26(35)36)40-24(16)18-3-2-4-21(13-18)31-20-9-11-32(12-10-20)41(37,38)15-17-5-7-19(8-6-17)27(28,29)30/h2-8,13,20,31H,9-12,14-15H2,1H3,(H,33,34)(H,35,36)
InChIKeyMYXKVGCYTYFONY-UHFFFAOYSA-N
MW612.65 g/mol
LogP5.31
Rot. Bonds10

About 3-(carboxymethoxy)-4-methyl-5-[3-[[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-methyl-5-[3-[[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 68833282) has the molecular formula C27H27F3N2O7S2 and a molecular weight of 612.65 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-methyl-5-[3-[[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-methyl-5-[3-[[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
PubChem CID68833282
Molecular FormulaC27H27F3N2O7S2
Molecular Weight612.65 g/mol
Exact Mass612.12
IUPAC Name3-(carboxymethoxy)-4-methyl-5-[3-[[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
SMILESCc1c(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccc(C(F)(F)F)cc4)CC3)c2)sc(C(=O)O)c1OCC(=O)O
InChIInChI=1S/C27H27F3N2O7S2/c1-16-23(39-14-22(33)34)25(26(35)36)40-24(16)18-3-2-4-21(13-18)31-20-9-11-32(12-10-20)41(37,38)15-17-5-7-19(8-6-17)27(28,29)30/h2-8,13,20,31H,9-12,14-15H2,1H3,(H,33,34)(H,35,36)
InChIKeyMYXKVGCYTYFONY-UHFFFAOYSA-N
XLogP5.31
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.65
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-methyl-5-[3-[[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-methyl-5-[3-[[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid (CID 68833282) is 3-(carboxymethoxy)-4-methyl-5-[3-[[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-methyl-5-[3-[[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-methyl-5-[3-[[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is Cc1c(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccc(C(F)(F)F)cc4)CC3)c2)sc(C(=O)O)c1OCC(=O)O.
What is the InChIKey of 3-(carboxymethoxy)-4-methyl-5-[3-[[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?
The InChIKey is MYXKVGCYTYFONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O7S2/c1-16-23(39-14-22(33)34)25(26(35)36)40-24(16)18-3-2-4-21(13-18)31-20-9-11-32(12-10-20)41(37,38)15-17-5-7-19(8-6-17)27(28,29)30/h2-8,13,20,31H,9-12,14-15H2,1H3,(H,33,34)(H,35,36).
What are the key properties of 3-(carboxymethoxy)-4-methyl-5-[3-[[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-methyl-5-[3-[[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 612.65 g/mol, XLogP of 5.31, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-methyl-5-[3-[[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68833282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).