2-[(4-chlorophenyl)methyl]-3-fluoro-5-[1-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid

C26H31ClFNO5 — CID 172808680

IUPAC2-[(4-chlorophenyl)methyl]-3-fluoro-5-[1-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(C)(O)c2cc(F)c(Cc3ccc(Cl)cc3)c(C(=O)O)c2)CC1
InChIInChI=1S/C26H31ClFNO5/c1-25(2,3)34-24(32)29-11-9-17(10-12-29)26(4,33)18-14-21(23(30)31)20(22(28)15-18)13-16-5-7-19(27)8-6-16/h5-8,14-15,17,33H,9-13H2,1-4H3,(H,30,31)
InChIKeyRWDOGPDDEIWZHC-UHFFFAOYSA-N
MW491.99 g/mol
LogP5.62
Rot. Bonds5

About 2-[(4-chlorophenyl)methyl]-3-fluoro-5-[1-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid

2-[(4-chlorophenyl)methyl]-3-fluoro-5-[1-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid (PubChem CID 172808680) has the molecular formula C26H31ClFNO5 and a molecular weight of 491.99 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-3-fluoro-5-[1-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-3-fluoro-5-[1-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid
PubChem CID172808680
Molecular FormulaC26H31ClFNO5
Molecular Weight491.99 g/mol
Exact Mass491.19
IUPAC Name2-[(4-chlorophenyl)methyl]-3-fluoro-5-[1-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(C)(O)c2cc(F)c(Cc3ccc(Cl)cc3)c(C(=O)O)c2)CC1
InChIInChI=1S/C26H31ClFNO5/c1-25(2,3)34-24(32)29-11-9-17(10-12-29)26(4,33)18-14-21(23(30)31)20(22(28)15-18)13-16-5-7-19(27)8-6-16/h5-8,14-15,17,33H,9-13H2,1-4H3,(H,30,31)
InChIKeyRWDOGPDDEIWZHC-UHFFFAOYSA-N
XLogP5.62
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.99
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(4-chlorophenyl)methyl]-3-fluoro-5-[1-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid with MolForge

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Related Compounds

tert-butyl 4-[1-(4-chlorophenyl)-1-hydroxypropyl]piperidine-1-carboxylate
CID 70946864
tert-butyl 4-[3-[(4-chlorophenyl)methyl]-2-fluorophenoxy]piperidine-1-carboxylate
CID 167388679
tert-butyl 4-[(S)-(4-fluorophenyl)-hydroxy-phenylmethyl]piperidine-1-carboxylate
CID 155162953
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-[2-(4-chlorophenyl)ethylamino]piperidine-1-carboxylate
CID 75365665
tert-butyl 4-[N-[(4-chlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate
CID 10024835
tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate
CID 103980818
2-amino-3-chloro-5-fluoro-4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 135157985
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
tert-butyl 3-[2-(3-chloro-4-fluorophenyl)acetyl]pyrrolidine-1-carboxylate
CID 107092124
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-3-fluoro-5-[1-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-3-fluoro-5-[1-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid (CID 172808680) is 2-[(4-chlorophenyl)methyl]-3-fluoro-5-[1-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-3-fluoro-5-[1-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-3-fluoro-5-[1-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid is CC(C)(C)OC(=O)N1CCC(C(C)(O)c2cc(F)c(Cc3ccc(Cl)cc3)c(C(=O)O)c2)CC1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-3-fluoro-5-[1-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid?
The InChIKey is RWDOGPDDEIWZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClFNO5/c1-25(2,3)34-24(32)29-11-9-17(10-12-29)26(4,33)18-14-21(23(30)31)20(22(28)15-18)13-16-5-7-19(27)8-6-16/h5-8,14-15,17,33H,9-13H2,1-4H3,(H,30,31).
What are the key properties of 2-[(4-chlorophenyl)methyl]-3-fluoro-5-[1-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid?
2-[(4-chlorophenyl)methyl]-3-fluoro-5-[1-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid has a molecular weight of 491.99 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-3-fluoro-5-[1-hydroxy-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid is sourced from PubChem (CID 172808680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).