4-[(1S)-1-[[4-[(3R)-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride

C26H30ClF3N2O6 — CID 163364909

IUPAC4-[(1S)-1-[[4-[(3R)-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride
SMILESC[C@H](NC(=O)C1(N2CC[C@@H](Oc3cccc(OC(F)(F)F)c3)C2)CCOCC1)c1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C26H29F3N2O6.ClH/c1-17(18-5-7-19(8-6-18)23(32)33)30-24(34)25(10-13-35-14-11-25)31-12-9-22(16-31)36-20-3-2-4-21(15-20)37-26(27,28)29;/h2-8,15,17,22H,9-14,16H2,1H3,(H,30,34)(H,32,33);1H/t17-,22+;/m0./s1
InChIKeyDXBBRPNBIWYNFA-OTCZLQCGSA-N
MW558.98 g/mol
LogP4.58
Rot. Bonds8

About 4-[(1S)-1-[[4-[(3R)-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride

4-[(1S)-1-[[4-[(3R)-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride (PubChem CID 163364909) has the molecular formula C26H30ClF3N2O6 and a molecular weight of 558.98 g/mol. Its IUPAC name is 4-[(1S)-1-[[4-[(3R)-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-[[4-[(3R)-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride
PubChem CID163364909
Molecular FormulaC26H30ClF3N2O6
Molecular Weight558.98 g/mol
Exact Mass558.17
IUPAC Name4-[(1S)-1-[[4-[(3R)-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride
SMILESC[C@H](NC(=O)C1(N2CC[C@@H](Oc3cccc(OC(F)(F)F)c3)C2)CCOCC1)c1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C26H29F3N2O6.ClH/c1-17(18-5-7-19(8-6-18)23(32)33)30-24(34)25(10-13-35-14-11-25)31-12-9-22(16-31)36-20-3-2-4-21(15-20)37-26(27,28)29;/h2-8,15,17,22H,9-14,16H2,1H3,(H,30,34)(H,32,33);1H/t17-,22+;/m0./s1
InChIKeyDXBBRPNBIWYNFA-OTCZLQCGSA-N
XLogP4.58
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.98
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(1S)-1-[[4-[(3R)-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

4-[(1S)-1-[[4-[(3R)-3-(3-fluorophenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 163364948
4-[(1S)-1-[[4-[(3R)-3-(3-methylphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 163365184
4-[(1S)-1-[[4-[(3R)-3-phenoxypyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 163365088
methyl 4-[(1S)-1-[[4-[(3R)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoate
CID 163365079
N-[1-(2-chlorophenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
CID 174186354
methyl 4-[(1S)-1-[[1-[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]cyclopropanecarbonyl]amino]ethyl]benzoate
CID 163365021
N-[(1S)-1-pyridin-2-ylethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
CID 163364973
4-[1-[[4-(3-cyclohexyloxyphenyl)oxane-4-carbonyl]amino]ethyl]benzoic acid
CID 174186478
4-[(1S)-1-[methyl-[2-oxo-2-[4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxan-4-yl]ethyl]amino]ethyl]benzamide
CID 163364923
2-[1-[4-[4-[3-(trifluoromethoxy)phenoxy]piperidine-1-carbonyl]phenyl]ethylamino]acetamide
CID 70664464
4-[(1S)-1-[[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbonyl]amino]ethyl]benzoic acid
CID 90353917
2-[(1S)-1-(4-methylphenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
CID 166047181

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[4-[(3R)-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[(1S)-1-[[4-[(3R)-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride (CID 163364909) is 4-[(1S)-1-[[4-[(3R)-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-[[4-[(3R)-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[(1S)-1-[[4-[(3R)-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride is C[C@H](NC(=O)C1(N2CC[C@@H](Oc3cccc(OC(F)(F)F)c3)C2)CCOCC1)c1ccc(C(=O)O)cc1.Cl.
What is the InChIKey of 4-[(1S)-1-[[4-[(3R)-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride?
The InChIKey is DXBBRPNBIWYNFA-OTCZLQCGSA-N. The full InChI is InChI=1S/C26H29F3N2O6.ClH/c1-17(18-5-7-19(8-6-18)23(32)33)30-24(34)25(10-13-35-14-11-25)31-12-9-22(16-31)36-20-3-2-4-21(15-20)37-26(27,28)29;/h2-8,15,17,22H,9-14,16H2,1H3,(H,30,34)(H,32,33);1H/t17-,22+;/m0./s1.
What are the key properties of 4-[(1S)-1-[[4-[(3R)-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride?
4-[(1S)-1-[[4-[(3R)-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride has a molecular weight of 558.98 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[4-[(3R)-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride is sourced from PubChem (CID 163364909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).