4-[[1-[[4-chloro-2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfamoyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid

C25H28Cl2F3N5O5S — CID 175725893

IUPAC4-[[1-[[4-chloro-2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfamoyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid
SMILESO=C(Nc1ccc(C(F)(F)F)cc1Cl)c1cc(Cl)ccc1NS(=O)(=O)N1CCC(CN2CCN(C(=O)O)CC2)CC1
InChIInChI=1S/C25H28Cl2F3N5O5S/c26-18-2-4-21(19(14-18)23(36)31-22-3-1-17(13-20(22)27)25(28,29)30)32-41(39,40)35-7-5-16(6-8-35)15-33-9-11-34(12-10-33)24(37)38/h1-4,13-14,16,32H,5-12,15H2,(H,31,36)(H,37,38)
InChIKeyKKBBDUXBITWYRB-UHFFFAOYSA-N
MW638.50 g/mol
LogP4.93
Rot. Bonds7

About 4-[[1-[[4-chloro-2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfamoyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid

4-[[1-[[4-chloro-2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfamoyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid (PubChem CID 175725893) has the molecular formula C25H28Cl2F3N5O5S and a molecular weight of 638.50 g/mol. Its IUPAC name is 4-[[1-[[4-chloro-2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfamoyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[[4-chloro-2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfamoyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid
PubChem CID175725893
Molecular FormulaC25H28Cl2F3N5O5S
Molecular Weight638.50 g/mol
Exact Mass637.11
IUPAC Name4-[[1-[[4-chloro-2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfamoyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid
SMILESO=C(Nc1ccc(C(F)(F)F)cc1Cl)c1cc(Cl)ccc1NS(=O)(=O)N1CCC(CN2CCN(C(=O)O)CC2)CC1
InChIInChI=1S/C25H28Cl2F3N5O5S/c26-18-2-4-21(19(14-18)23(36)31-22-3-1-17(13-20(22)27)25(28,29)30)32-41(39,40)35-7-5-16(6-8-35)15-33-9-11-34(12-10-33)24(37)38/h1-4,13-14,16,32H,5-12,15H2,(H,31,36)(H,37,38)
InChIKeyKKBBDUXBITWYRB-UHFFFAOYSA-N
XLogP4.93
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.50
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-(morpholin-4-ylsulfonylamino)benzamide
CID 139521363
5-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]sulfonylamino]benzamide
CID 167091133
5-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]sulfanylamino]benzamide
CID 167091376
N-[4-chloro-2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl]oxane-4-carboxamide
CID 139512712
2-(butanoylamino)-5-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]benzamide
CID 139521347
5-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzamide
CID 150699502
5-chloro-2-[(4-methoxypiperidin-1-yl)sulfonylamino]benzoic acid
CID 167974624
1-(cyclopropylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 87024873
1-(4-chlorophenyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 91039946
N-(2,5-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 26086131
1-[(4-chlorophenyl)methylsulfonyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 92642592
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 5079389

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[4-chloro-2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfamoyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[1-[[4-chloro-2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfamoyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid (CID 175725893) is 4-[[1-[[4-chloro-2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfamoyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[1-[[4-chloro-2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfamoyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[1-[[4-chloro-2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfamoyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid is O=C(Nc1ccc(C(F)(F)F)cc1Cl)c1cc(Cl)ccc1NS(=O)(=O)N1CCC(CN2CCN(C(=O)O)CC2)CC1.
What is the InChIKey of 4-[[1-[[4-chloro-2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfamoyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid?
The InChIKey is KKBBDUXBITWYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2F3N5O5S/c26-18-2-4-21(19(14-18)23(36)31-22-3-1-17(13-20(22)27)25(28,29)30)32-41(39,40)35-7-5-16(6-8-35)15-33-9-11-34(12-10-33)24(37)38/h1-4,13-14,16,32H,5-12,15H2,(H,31,36)(H,37,38).
What are the key properties of 4-[[1-[[4-chloro-2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfamoyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid?
4-[[1-[[4-chloro-2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfamoyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid has a molecular weight of 638.50 g/mol, XLogP of 4.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[4-chloro-2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfamoyl]piperidin-4-yl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175725893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).