4-[(1S)-1-[[4,4-difluoro-1-(2-phenoxyethylamino)cyclohexanecarbonyl]amino]ethyl]benzoic acid;hydrochloride

C24H29ClF2N2O4 — CID 163364986

IUPAC4-[(1S)-1-[[4,4-difluoro-1-(2-phenoxyethylamino)cyclohexanecarbonyl]amino]ethyl]benzoic acid;hydrochloride
SMILESC[C@H](NC(=O)C1(NCCOc2ccccc2)CCC(F)(F)CC1)c1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C24H28F2N2O4.ClH/c1-17(18-7-9-19(10-8-18)21(29)30)28-22(31)23(11-13-24(25,26)14-12-23)27-15-16-32-20-5-3-2-4-6-20;/h2-10,17,27H,11-16H2,1H3,(H,28,31)(H,29,30);1H/t17-;/m0./s1
InChIKeyZMWSUGOYMMLHIG-LMOVPXPDSA-N
MW482.96 g/mol
LogP4.60
Rot. Bonds9

About 4-[(1S)-1-[[4,4-difluoro-1-(2-phenoxyethylamino)cyclohexanecarbonyl]amino]ethyl]benzoic acid;hydrochloride

4-[(1S)-1-[[4,4-difluoro-1-(2-phenoxyethylamino)cyclohexanecarbonyl]amino]ethyl]benzoic acid;hydrochloride (PubChem CID 163364986) has the molecular formula C24H29ClF2N2O4 and a molecular weight of 482.96 g/mol. Its IUPAC name is 4-[(1S)-1-[[4,4-difluoro-1-(2-phenoxyethylamino)cyclohexanecarbonyl]amino]ethyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-[[4,4-difluoro-1-(2-phenoxyethylamino)cyclohexanecarbonyl]amino]ethyl]benzoic acid;hydrochloride
PubChem CID163364986
Molecular FormulaC24H29ClF2N2O4
Molecular Weight482.96 g/mol
Exact Mass482.18
IUPAC Name4-[(1S)-1-[[4,4-difluoro-1-(2-phenoxyethylamino)cyclohexanecarbonyl]amino]ethyl]benzoic acid;hydrochloride
SMILESC[C@H](NC(=O)C1(NCCOc2ccccc2)CCC(F)(F)CC1)c1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C24H28F2N2O4.ClH/c1-17(18-7-9-19(10-8-18)21(29)30)28-22(31)23(11-13-24(25,26)14-12-23)27-15-16-32-20-5-3-2-4-6-20;/h2-10,17,27H,11-16H2,1H3,(H,28,31)(H,29,30);1H/t17-;/m0./s1
InChIKeyZMWSUGOYMMLHIG-LMOVPXPDSA-N
XLogP4.60
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.96
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[(1S)-1-[[4,4-difluoro-1-(2-phenoxyethylamino)cyclohexanecarbonyl]amino]ethyl]benzoic acid;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(1S)-1-[[1-methyl-4-(2-phenoxyethylamino)piperidine-4-carbonyl]amino]ethyl]benzoate
CID 163364975
methyl 4-[1-[[4-(2-phenoxyethylamino)thiane-4-carbonyl]amino]ethyl]benzoate
CID 174186428
4-[1-[[4-(2-phenylethylamino)oxane-4-carbonyl]amino]ethyl]benzoic acid
CID 156717340
4-[(1S)-1-[[2-methyl-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoic acid
CID 122547125
methyl 4-[(1S)-1-[[(2S)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122530121
methyl 4-[(1S)-1-[[(2R)-4,4-difluoro-1-(2-phenoxyethyl)piperidine-2-carbonyl]amino]ethyl]benzoate
CID 122530130
(2R)-4,4-difluoro-N-[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]-1-(2-phenoxyethyl)piperidine-2-carboxamide
CID 130458690
4-[(1S)-1-[[(2R)-2-methylpiperidine-2-carbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 174801370
2-[4-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]phenoxy]acetic acid
CID 129468768
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-phenoxybutanamide
CID 94330096
1-amino-N-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]cyclopropane-1-carboxamide;hydrochloride
CID 119748696
4-[(1S)-1-[[4-[(3R)-3-phenoxypyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 163365088

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[4,4-difluoro-1-(2-phenoxyethylamino)cyclohexanecarbonyl]amino]ethyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[(1S)-1-[[4,4-difluoro-1-(2-phenoxyethylamino)cyclohexanecarbonyl]amino]ethyl]benzoic acid;hydrochloride (CID 163364986) is 4-[(1S)-1-[[4,4-difluoro-1-(2-phenoxyethylamino)cyclohexanecarbonyl]amino]ethyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-[[4,4-difluoro-1-(2-phenoxyethylamino)cyclohexanecarbonyl]amino]ethyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[(1S)-1-[[4,4-difluoro-1-(2-phenoxyethylamino)cyclohexanecarbonyl]amino]ethyl]benzoic acid;hydrochloride is C[C@H](NC(=O)C1(NCCOc2ccccc2)CCC(F)(F)CC1)c1ccc(C(=O)O)cc1.Cl.
What is the InChIKey of 4-[(1S)-1-[[4,4-difluoro-1-(2-phenoxyethylamino)cyclohexanecarbonyl]amino]ethyl]benzoic acid;hydrochloride?
The InChIKey is ZMWSUGOYMMLHIG-LMOVPXPDSA-N. The full InChI is InChI=1S/C24H28F2N2O4.ClH/c1-17(18-7-9-19(10-8-18)21(29)30)28-22(31)23(11-13-24(25,26)14-12-23)27-15-16-32-20-5-3-2-4-6-20;/h2-10,17,27H,11-16H2,1H3,(H,28,31)(H,29,30);1H/t17-;/m0./s1.
What are the key properties of 4-[(1S)-1-[[4,4-difluoro-1-(2-phenoxyethylamino)cyclohexanecarbonyl]amino]ethyl]benzoic acid;hydrochloride?
4-[(1S)-1-[[4,4-difluoro-1-(2-phenoxyethylamino)cyclohexanecarbonyl]amino]ethyl]benzoic acid;hydrochloride has a molecular weight of 482.96 g/mol, XLogP of 4.60, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[4,4-difluoro-1-(2-phenoxyethylamino)cyclohexanecarbonyl]amino]ethyl]benzoic acid;hydrochloride is sourced from PubChem (CID 163364986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).