benzyl N-[(1R)-1-[1-[2-(5-chloro-2-pyridin-3-ylphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate

C41H47ClFN5O4 — CID 176882352

IUPACbenzyl N-[(1R)-1-[1-[2-(5-chloro-2-pyridin-3-ylphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate
SMILESCCOc1cccc(F)c1CN1CCN(C(=O)[C@H](NC(=O)OCc2ccccc2)C2CCN(CCc3cc(Cl)ccc3-c3cccnc3)CC2)CC1
InChIInChI=1S/C41H47ClFN5O4/c1-2-51-38-12-6-11-37(43)36(38)28-47-22-24-48(25-23-47)40(49)39(45-41(50)52-29-30-8-4-3-5-9-30)31-15-19-46(20-16-31)21-17-32-26-34(42)13-14-35(32)33-10-7-18-44-27-33/h3-14,18,26-27,31,39H,2,15-17,19-25,28-29H2,1H3,(H,45,50)/t39-/m1/s1
InChIKeyXPGMOMLFFHIPKB-LDLOPFEMSA-N
MW728.31 g/mol
LogP6.83
Rot. Bonds13

About benzyl N-[(1R)-1-[1-[2-(5-chloro-2-pyridin-3-ylphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate

benzyl N-[(1R)-1-[1-[2-(5-chloro-2-pyridin-3-ylphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 176882352) has the molecular formula C41H47ClFN5O4 and a molecular weight of 728.31 g/mol. Its IUPAC name is benzyl N-[(1R)-1-[1-[2-(5-chloro-2-pyridin-3-ylphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R)-1-[1-[2-(5-chloro-2-pyridin-3-ylphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate
PubChem CID176882352
Molecular FormulaC41H47ClFN5O4
Molecular Weight728.31 g/mol
Exact Mass727.33
IUPAC Namebenzyl N-[(1R)-1-[1-[2-(5-chloro-2-pyridin-3-ylphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate
SMILESCCOc1cccc(F)c1CN1CCN(C(=O)[C@H](NC(=O)OCc2ccccc2)C2CCN(CCc3cc(Cl)ccc3-c3cccnc3)CC2)CC1
InChIInChI=1S/C41H47ClFN5O4/c1-2-51-38-12-6-11-37(43)36(38)28-47-22-24-48(25-23-47)40(49)39(45-41(50)52-29-30-8-4-3-5-9-30)31-15-19-46(20-16-31)21-17-32-26-34(42)13-14-35(32)33-10-7-18-44-27-33/h3-14,18,26-27,31,39H,2,15-17,19-25,28-29H2,1H3,(H,45,50)/t39-/m1/s1
InChIKeyXPGMOMLFFHIPKB-LDLOPFEMSA-N
XLogP6.83
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.31
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl N-[(1R)-1-[1-[2-(5-chloro-2-pyridin-3-ylphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R)-1-[1-[2-(5-chloro-2-pyridin-3-ylphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[(1R)-1-[1-[2-(5-chloro-2-pyridin-3-ylphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate (CID 176882352) is benzyl N-[(1R)-1-[1-[2-(5-chloro-2-pyridin-3-ylphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[(1R)-1-[1-[2-(5-chloro-2-pyridin-3-ylphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[(1R)-1-[1-[2-(5-chloro-2-pyridin-3-ylphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate is CCOc1cccc(F)c1CN1CCN(C(=O)[C@H](NC(=O)OCc2ccccc2)C2CCN(CCc3cc(Cl)ccc3-c3cccnc3)CC2)CC1.
What is the InChIKey of benzyl N-[(1R)-1-[1-[2-(5-chloro-2-pyridin-3-ylphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is XPGMOMLFFHIPKB-LDLOPFEMSA-N. The full InChI is InChI=1S/C41H47ClFN5O4/c1-2-51-38-12-6-11-37(43)36(38)28-47-22-24-48(25-23-47)40(49)39(45-41(50)52-29-30-8-4-3-5-9-30)31-15-19-46(20-16-31)21-17-32-26-34(42)13-14-35(32)33-10-7-18-44-27-33/h3-14,18,26-27,31,39H,2,15-17,19-25,28-29H2,1H3,(H,45,50)/t39-/m1/s1.
What are the key properties of benzyl N-[(1R)-1-[1-[2-(5-chloro-2-pyridin-3-ylphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate?
benzyl N-[(1R)-1-[1-[2-(5-chloro-2-pyridin-3-ylphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 728.31 g/mol, XLogP of 6.83, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R)-1-[1-[2-(5-chloro-2-pyridin-3-ylphenyl)ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 176882352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).