3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid

C27H25ClF3N3O6S — CID 68835066

IUPAC3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(NCC3CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)c2)c1Cl
InChIInChI=1S/C27H25ClF3N3O6S/c28-21-22(40-14-20(35)36)24(25(37)38)41-23(21)16-4-3-5-17(12-16)32-13-15-8-10-34(11-9-15)26(39)33-19-7-2-1-6-18(19)27(29,30)31/h1-7,12,15,32H,8-11,13-14H2,(H,33,39)(H,35,36)(H,37,38)
InChIKeyCFDCKPMGIBIQRZ-UHFFFAOYSA-N
MW612.03 g/mol
LogP6.60
Rot. Bonds9

About 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid

3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid (PubChem CID 68835066) has the molecular formula C27H25ClF3N3O6S and a molecular weight of 612.03 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid
PubChem CID68835066
Molecular FormulaC27H25ClF3N3O6S
Molecular Weight612.03 g/mol
Exact Mass611.11
IUPAC Name3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(NCC3CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)c2)c1Cl
InChIInChI=1S/C27H25ClF3N3O6S/c28-21-22(40-14-20(35)36)24(25(37)38)41-23(21)16-4-3-5-17(12-16)32-13-15-8-10-34(11-9-15)26(39)33-19-7-2-1-6-18(19)27(29,30)31/h1-7,12,15,32H,8-11,13-14H2,(H,33,39)(H,35,36)(H,37,38)
InChIKeyCFDCKPMGIBIQRZ-UHFFFAOYSA-N
XLogP6.60
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.03
LogP ≤ 56.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid (CID 68835066) is 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(NCC3CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)c2)c1Cl.
What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid?
The InChIKey is CFDCKPMGIBIQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N3O6S/c28-21-22(40-14-20(35)36)24(25(37)38)41-23(21)16-4-3-5-17(12-16)32-13-15-8-10-34(11-9-15)26(39)33-19-7-2-1-6-18(19)27(29,30)31/h1-7,12,15,32H,8-11,13-14H2,(H,33,39)(H,35,36)(H,37,38).
What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid?
3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 612.03 g/mol, XLogP of 6.60, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-chloro-5-[3-[[1-[[2-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]methylamino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68835066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).