benzyl 4-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]piperidine-1-carboxylate

C39H40ClFN2O6 — CID 158163229

IUPACbenzyl 4-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]piperidine-1-carboxylate
SMILESCOc1cc(C(=O)CCC(C)(O)c2cc(C3CCN(C(=O)OCc4ccccc4)CC3)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OC1CC1
InChIInChI=1S/C39H40ClFN2O6/c1-39(46,17-14-34(44)28-9-13-35(36(22-28)47-2)49-30-10-11-30)37-23-29(21-33(42-37)27-8-12-32(41)31(40)20-27)26-15-18-43(19-16-26)38(45)48-24-25-6-4-3-5-7-25/h3-9,12-13,20-23,26,30,46H,10-11,14-19,24H2,1-2H3
InChIKeyBVNFDCIRHHPPSE-UHFFFAOYSA-N
MW687.21 g/mol
LogP8.48
Rot. Bonds12

About benzyl 4-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]piperidine-1-carboxylate

benzyl 4-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]piperidine-1-carboxylate (PubChem CID 158163229) has the molecular formula C39H40ClFN2O6 and a molecular weight of 687.21 g/mol. Its IUPAC name is benzyl 4-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]piperidine-1-carboxylate
PubChem CID158163229
Molecular FormulaC39H40ClFN2O6
Molecular Weight687.21 g/mol
Exact Mass686.26
IUPAC Namebenzyl 4-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]piperidine-1-carboxylate
SMILESCOc1cc(C(=O)CCC(C)(O)c2cc(C3CCN(C(=O)OCc4ccccc4)CC3)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OC1CC1
InChIInChI=1S/C39H40ClFN2O6/c1-39(46,17-14-34(44)28-9-13-35(36(22-28)47-2)49-30-10-11-30)37-23-29(21-33(42-37)27-8-12-32(41)31(40)20-27)26-15-18-43(19-16-26)38(45)48-24-25-6-4-3-5-7-25/h3-9,12-13,20-23,26,30,46H,10-11,14-19,24H2,1-2H3
InChIKeyBVNFDCIRHHPPSE-UHFFFAOYSA-N
XLogP8.48
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.21
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(aminomethyl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one
CID 146758647
2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]pyridine-4-carboxamide
CID 159152793
4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one
CID 160551131
methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 158359122
2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 159711477
methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 159711478
4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-ethoxy-3-methoxyphenyl)-4-hydroxypentan-1-one
CID 162133384
4-[6-(3-chloro-4-fluorophenyl)-4-(hydroxymethyl)-2-pyridinyl]-1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one
CID 158246504
2-amino-2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]acetic acid;tert-butyl N-[2-amino-1-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]-2-oxoethyl]carbamate;methyl 2-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 160574030
2-[4-[(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide
CID 159096742
(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 161416959
4-[4-(1-amino-2-hydroxyethyl)-6-(4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one
CID 160928675

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]piperidine-1-carboxylate (CID 158163229) is benzyl 4-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]piperidine-1-carboxylate is COc1cc(C(=O)CCC(C)(O)c2cc(C3CCN(C(=O)OCc4ccccc4)CC3)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OC1CC1.
What is the InChIKey of benzyl 4-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]piperidine-1-carboxylate?
The InChIKey is BVNFDCIRHHPPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40ClFN2O6/c1-39(46,17-14-34(44)28-9-13-35(36(22-28)47-2)49-30-10-11-30)37-23-29(21-33(42-37)27-8-12-32(41)31(40)20-27)26-15-18-43(19-16-26)38(45)48-24-25-6-4-3-5-7-25/h3-9,12-13,20-23,26,30,46H,10-11,14-19,24H2,1-2H3.
What are the key properties of benzyl 4-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]piperidine-1-carboxylate?
benzyl 4-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]piperidine-1-carboxylate has a molecular weight of 687.21 g/mol, XLogP of 8.48, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]-4-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 158163229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).