5-(3-chlorophenyl)-2,2-difluoro-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoic acid;hydrochloride

C19H21Cl2F2NO4 — CID 155025716

IUPAC5-(3-chlorophenyl)-2,2-difluoro-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoic acid;hydrochloride
SMILESCOc1ccc(CNC(Cc2cccc(Cl)c2)C(O)C(F)(F)C(=O)O)cc1.Cl
InChIInChI=1S/C19H20ClF2NO4.ClH/c1-27-15-7-5-12(6-8-15)11-23-16(17(24)19(21,22)18(25)26)10-13-3-2-4-14(20)9-13;/h2-9,16-17,23-24H,10-11H2,1H3,(H,25,26);1H
InChIKeyNNHNUGLZJKPEMD-UHFFFAOYSA-N
MW436.28 g/mol
LogP3.55
Rot. Bonds9

About 5-(3-chlorophenyl)-2,2-difluoro-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoic acid;hydrochloride

5-(3-chlorophenyl)-2,2-difluoro-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoic acid;hydrochloride (PubChem CID 155025716) has the molecular formula C19H21Cl2F2NO4 and a molecular weight of 436.28 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-2,2-difluoro-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoic acid;hydrochloride.

Molecular Properties

Compound Name5-(3-chlorophenyl)-2,2-difluoro-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoic acid;hydrochloride
PubChem CID155025716
Molecular FormulaC19H21Cl2F2NO4
Molecular Weight436.28 g/mol
Exact Mass435.08
IUPAC Name5-(3-chlorophenyl)-2,2-difluoro-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoic acid;hydrochloride
SMILESCOc1ccc(CNC(Cc2cccc(Cl)c2)C(O)C(F)(F)C(=O)O)cc1.Cl
InChIInChI=1S/C19H20ClF2NO4.ClH/c1-27-15-7-5-12(6-8-15)11-23-16(17(24)19(21,22)18(25)26)10-13-3-2-4-14(20)9-13;/h2-9,16-17,23-24H,10-11H2,1H3,(H,25,26);1H
InChIKeyNNHNUGLZJKPEMD-UHFFFAOYSA-N
XLogP3.55
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.28
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chlorophenyl) 2,2-difluoro-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate;hydrochloride
CID 155026156
(3-chlorophenyl) 2,2-difluoro-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoate
CID 155026157
(2S)-3-(3-chlorophenyl)-2-(4-methoxyphenoxy)propanoic acid
CID 100533934
[3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamic acid
CID 137365982
2-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2097238
1-chloro-3-[4-(4-methoxyphenyl)butyl]benzene
CID 131860651
1-chloro-3-[2-(4-methoxyphenyl)ethyl]benzene
CID 131860634
4,4-dihydroxy-3-[(4-methoxyphenyl)methylamino]butanoic acid
CID 20646788
N-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]propanamide
CID 123411994
(2S)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 9258253
3-(3-chlorophenyl)-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-methylpropanamide
CID 109478503
(2R)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropan-1-ol
CID 104922945

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-2,2-difluoro-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoic acid;hydrochloride?
The IUPAC name of 5-(3-chlorophenyl)-2,2-difluoro-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoic acid;hydrochloride (CID 155025716) is 5-(3-chlorophenyl)-2,2-difluoro-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoic acid;hydrochloride.
What is the SMILES notation for 5-(3-chlorophenyl)-2,2-difluoro-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoic acid;hydrochloride?
The canonical SMILES for 5-(3-chlorophenyl)-2,2-difluoro-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoic acid;hydrochloride is COc1ccc(CNC(Cc2cccc(Cl)c2)C(O)C(F)(F)C(=O)O)cc1.Cl.
What is the InChIKey of 5-(3-chlorophenyl)-2,2-difluoro-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoic acid;hydrochloride?
The InChIKey is NNHNUGLZJKPEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF2NO4.ClH/c1-27-15-7-5-12(6-8-15)11-23-16(17(24)19(21,22)18(25)26)10-13-3-2-4-14(20)9-13;/h2-9,16-17,23-24H,10-11H2,1H3,(H,25,26);1H.
What are the key properties of 5-(3-chlorophenyl)-2,2-difluoro-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoic acid;hydrochloride?
5-(3-chlorophenyl)-2,2-difluoro-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoic acid;hydrochloride has a molecular weight of 436.28 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-2,2-difluoro-3-hydroxy-4-[(4-methoxyphenyl)methylamino]pentanoic acid;hydrochloride is sourced from PubChem (CID 155025716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).