2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzoic acid

C19H18F3NO5S — CID 20613333

IUPAC2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H18F3NO5S/c20-19(21,22)13-5-7-14(8-6-13)28-15-9-11-23(12-10-15)29(26,27)17-4-2-1-3-16(17)18(24)25/h1-8,15H,9-12H2,(H,24,25)
InChIKeyCNTBDKWZKWOEBW-UHFFFAOYSA-N
MW429.42 g/mol
LogP3.64
Rot. Bonds5

About 2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzoic acid

2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 20613333) has the molecular formula C19H18F3NO5S and a molecular weight of 429.42 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzoic acid
PubChem CID20613333
Molecular FormulaC19H18F3NO5S
Molecular Weight429.42 g/mol
Exact Mass429.09
IUPAC Name2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H18F3NO5S/c20-19(21,22)13-5-7-14(8-6-13)28-15-9-11-23(12-10-15)29(26,27)17-4-2-1-3-16(17)18(24)25/h1-8,15H,9-12H2,(H,24,25)
InChIKeyCNTBDKWZKWOEBW-UHFFFAOYSA-N
XLogP3.64
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-hydroxy-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]sulfonylbenzamide;molecular hydrogen
CID 160946886
2-(hydroxycarbamoyl)-3-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]sulfonylbenzoic acid
CID 20613388
1-N-[2-(dimethylamino)ethyl]-2-N-hydroxy-3-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzene-1,2-dicarboxamide
CID 20613481
N-hydroxy-2-(4-pyridin-4-yloxypiperidin-1-yl)sulfonylbenzamide
CID 10177607
4-[4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]piperidin-1-yl]sulfonyloxane-4-carboxylic acid
CID 18723195
1-(1-methylpiperidin-4-yl)sulfonyl-4-[4-(trifluoromethyl)phenoxy]piperidine
CID 59989393
2-(azetidin-1-ylsulfonyl)benzoic acid
CID 43440231
(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 175135309
2-(3-hydroxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 62941328
1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid
CID 22052582
4-[1-[2-[(3-phenoxycyclobutyl)amino]-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxypyridine-2-carboxamide
CID 167916153
2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid
CID 106835669

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzoic acid (CID 20613333) is 2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzoic acid is O=C(O)c1ccccc1S(=O)(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is CNTBDKWZKWOEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO5S/c20-19(21,22)13-5-7-14(8-6-13)28-15-9-11-23(12-10-15)29(26,27)17-4-2-1-3-16(17)18(24)25/h1-8,15H,9-12H2,(H,24,25).
What are the key properties of 2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzoic acid?
2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 429.42 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 20613333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).