(E)-3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-5-fluorophenyl]prop-2-enoic acid

C25H30ClFN2O4 — CID 68526726

IUPAC(E)-3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-5-fluorophenyl]prop-2-enoic acid
SMILESC[C@](O)(CNC1CCN(Cc2ccc(Cl)cc2)CC1)COc1ccc(F)cc1/C=C/C(=O)O
InChIInChI=1S/C25H30ClFN2O4/c1-25(32,17-33-23-8-7-21(27)14-19(23)4-9-24(30)31)16-28-22-10-12-29(13-11-22)15-18-2-5-20(26)6-3-18/h2-9,14,22,28,32H,10-13,15-17H2,1H3,(H,30,31)/b9-4+/t25-/m0/s1
InChIKeyNMIKZZBNXDUKJF-ALNSXYIASA-N
MW476.98 g/mol
LogP3.96
Rot. Bonds10

About (E)-3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-5-fluorophenyl]prop-2-enoic acid

(E)-3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-5-fluorophenyl]prop-2-enoic acid (PubChem CID 68526726) has the molecular formula C25H30ClFN2O4 and a molecular weight of 476.98 g/mol. Its IUPAC name is (E)-3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-5-fluorophenyl]prop-2-enoic acid
PubChem CID68526726
Molecular FormulaC25H30ClFN2O4
Molecular Weight476.98 g/mol
Exact Mass476.19
IUPAC Name(E)-3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-5-fluorophenyl]prop-2-enoic acid
SMILESC[C@](O)(CNC1CCN(Cc2ccc(Cl)cc2)CC1)COc1ccc(F)cc1/C=C/C(=O)O
InChIInChI=1S/C25H30ClFN2O4/c1-25(32,17-33-23-8-7-21(27)14-19(23)4-9-24(30)31)16-28-22-10-12-29(13-11-22)15-18-2-5-20(26)6-3-18/h2-9,14,22,28,32H,10-13,15-17H2,1H3,(H,30,31)/b9-4+/t25-/m0/s1
InChIKeyNMIKZZBNXDUKJF-ALNSXYIASA-N
XLogP3.96
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.98
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-5-fluorophenyl]prop-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]phenyl]acetamide
CID 10138511
methyl 3-[5-chloro-2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]phenyl]propanoate
CID 68529883
benzoic acid;N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide
CID 15940251
N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]propanamide
CID 59778397
2-[5-chloro-2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide;sulfuric acid
CID 69045428
N-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-4-hydroxyphenyl]acetamide;furan-2-carboxylic acid
CID 15940252
N-[2-[3-[[1-[(4-bromophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]phenyl]acetamide
CID 68795550
3-[2-[(E)-2-carboxyethenyl]-4-fluorophenoxy]-2,2-dimethylpropanoic acid
CID 107699666
3-[2-fluoro-5-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76908281
(E)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-fluorophenyl)prop-2-enamide
CID 8590045
N-(1-benzylpiperidin-4-yl)-2-(2-chloro-4-fluorophenoxy)acetamide
CID 17250306
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenoxy)acetamide
CID 8590108

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-5-fluorophenyl]prop-2-enoic acid (CID 68526726) is (E)-3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-5-fluorophenyl]prop-2-enoic acid is C[C@](O)(CNC1CCN(Cc2ccc(Cl)cc2)CC1)COc1ccc(F)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is NMIKZZBNXDUKJF-ALNSXYIASA-N. The full InChI is InChI=1S/C25H30ClFN2O4/c1-25(32,17-33-23-8-7-21(27)14-19(23)4-9-24(30)31)16-28-22-10-12-29(13-11-22)15-18-2-5-20(26)6-3-18/h2-9,14,22,28,32H,10-13,15-17H2,1H3,(H,30,31)/b9-4+/t25-/m0/s1.
What are the key properties of (E)-3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-5-fluorophenyl]prop-2-enoic acid?
(E)-3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 476.98 g/mol, XLogP of 3.96, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(2S)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-hydroxy-2-methylpropoxy]-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 68526726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).