[5-chloro-2-[2-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]urea;1-[2-[4-chloro-2-(hydroxymethyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile

C43H45Cl2F2N5O7 — CID 159011466

IUPAC[5-chloro-2-[2-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]urea;1-[2-[4-chloro-2-(hydroxymethyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
SMILESN#CC1(Cc2ccc(F)cc2)CCN(C(=O)COc2ccc(Cl)cc2CO)CC1.NC(=O)Nc1cc(Cl)ccc1OCC(=O)N1CCC(C(O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H22ClFN2O3.C21H23ClFN3O4/c23-18-3-6-20(17(11-18)13-27)29-14-21(28)26-9-7-22(15-25,8-10-26)12-16-1-4-19(24)5-2-16;22-15-3-6-18(17(11-15)25-21(24)29)30-12-19(27)26-9-7-14(8-10-26)20(28)13-1-4-16(23)5-2-13/h1-6,11,27H,7-10,12-14H2;1-6,11,14,20,28H,7-10,12H2,(H3,24,25,29)
InChIKeyJSNSKQUBBBRKGO-UHFFFAOYSA-N
MW852.76 g/mol
LogP7.05
Rot. Bonds12

About [5-chloro-2-[2-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]urea;1-[2-[4-chloro-2-(hydroxymethyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile

[5-chloro-2-[2-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]urea;1-[2-[4-chloro-2-(hydroxymethyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile (PubChem CID 159011466) has the molecular formula C43H45Cl2F2N5O7 and a molecular weight of 852.76 g/mol. Its IUPAC name is [5-chloro-2-[2-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]urea;1-[2-[4-chloro-2-(hydroxymethyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name[5-chloro-2-[2-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]urea;1-[2-[4-chloro-2-(hydroxymethyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
PubChem CID159011466
Molecular FormulaC43H45Cl2F2N5O7
Molecular Weight852.76 g/mol
Exact Mass851.27
IUPAC Name[5-chloro-2-[2-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]urea;1-[2-[4-chloro-2-(hydroxymethyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
SMILESN#CC1(Cc2ccc(F)cc2)CCN(C(=O)COc2ccc(Cl)cc2CO)CC1.NC(=O)Nc1cc(Cl)ccc1OCC(=O)N1CCC(C(O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H22ClFN2O3.C21H23ClFN3O4/c23-18-3-6-20(17(11-18)13-27)29-14-21(28)26-9-7-22(15-25,8-10-26)12-16-1-4-19(24)5-2-16;22-15-3-6-18(17(11-15)25-21(24)29)30-12-19(27)26-9-7-14(8-10-26)20(28)13-1-4-16(23)5-2-13/h1-6,11,27H,7-10,12-14H2;1-6,11,14,20,28H,7-10,12H2,(H3,24,25,29)
InChIKeyJSNSKQUBBBRKGO-UHFFFAOYSA-N
XLogP7.05
TPSA178.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.76
LogP ≤ 57.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [5-chloro-2-[2-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]urea;1-[2-[4-chloro-2-(hydroxymethyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile with MolForge

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Related Compounds

methyl 2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate
CID 58678117
[5-chloro-2-[2-[4-cyano-4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]urea
CID 11583426
[2-[2-[4-(aminomethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]-5-chlorophenyl]urea
CID 11619284
N-[[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]methyl]propane-1-sulfonamide
CID 11713367
1-[2-[4-chloro-2-(2-cyanoacetyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 11518121
ethyl 1-[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperidine-4-carboxylate
CID 11691917
1-[2-[4-chloro-2-(2-isocyanoacetyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 58678118
ethyl 2-[[1-[2-[2-[[amino(hydroxy)methyl]amino]-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]acetate
CID 143249143
[3-(carbamoylamino)-4-[2-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]chloranium
CID 143249185
[2-[2-[4-(azetidin-1-ylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]-5-chlorophenyl]carbamoylazanium
CID 143249178
[2-[5-bromo-2-[2-[4-(2-cyanoethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetyl] 2-amino-2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate
CID 91049398
[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-5-chlorophenyl]urea
CID 11675741

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[2-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]urea;1-[2-[4-chloro-2-(hydroxymethyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
The IUPAC name of [5-chloro-2-[2-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]urea;1-[2-[4-chloro-2-(hydroxymethyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile (CID 159011466) is [5-chloro-2-[2-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]urea;1-[2-[4-chloro-2-(hydroxymethyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile.
What is the SMILES notation for [5-chloro-2-[2-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]urea;1-[2-[4-chloro-2-(hydroxymethyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
The canonical SMILES for [5-chloro-2-[2-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]urea;1-[2-[4-chloro-2-(hydroxymethyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile is N#CC1(Cc2ccc(F)cc2)CCN(C(=O)COc2ccc(Cl)cc2CO)CC1.NC(=O)Nc1cc(Cl)ccc1OCC(=O)N1CCC(C(O)c2ccc(F)cc2)CC1.
What is the InChIKey of [5-chloro-2-[2-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]urea;1-[2-[4-chloro-2-(hydroxymethyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
The InChIKey is JSNSKQUBBBRKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O3.C21H23ClFN3O4/c23-18-3-6-20(17(11-18)13-27)29-14-21(28)26-9-7-22(15-25,8-10-26)12-16-1-4-19(24)5-2-16;22-15-3-6-18(17(11-15)25-21(24)29)30-12-19(27)26-9-7-14(8-10-26)20(28)13-1-4-16(23)5-2-13/h1-6,11,27H,7-10,12-14H2;1-6,11,14,20,28H,7-10,12H2,(H3,24,25,29).
What are the key properties of [5-chloro-2-[2-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]urea;1-[2-[4-chloro-2-(hydroxymethyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
[5-chloro-2-[2-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]urea;1-[2-[4-chloro-2-(hydroxymethyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile has a molecular weight of 852.76 g/mol, XLogP of 7.05, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[2-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]urea;1-[2-[4-chloro-2-(hydroxymethyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 159011466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).