methyl N-[(R)-(3-chloro-5-fluorophenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]-N-ethylcarbamate

C26H40ClFN4O5 — CID 88876261

IUPACmethyl N-[(R)-(3-chloro-5-fluorophenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]-N-ethylcarbamate
SMILESCCN(O[C@@H](c1cc(F)cc(Cl)c1)C1CCCN(C(=O)N(CCCC2CCCOC2)NC)C1)C(=O)OC
InChIInChI=1S/C26H40ClFN4O5/c1-4-32(26(34)35-3)37-24(21-14-22(27)16-23(28)15-21)20-10-6-11-30(17-20)25(33)31(29-2)12-5-8-19-9-7-13-36-18-19/h14-16,19-20,24,29H,4-13,17-18H2,1-3H3/t19?,20?,24-/m1/s1
InChIKeyMXYOHCYEMTVQKU-ZSHKSDETSA-N
MW543.08 g/mol
LogP5.02
Rot. Bonds10

About methyl N-[(R)-(3-chloro-5-fluorophenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]-N-ethylcarbamate

methyl N-[(R)-(3-chloro-5-fluorophenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]-N-ethylcarbamate (PubChem CID 88876261) has the molecular formula C26H40ClFN4O5 and a molecular weight of 543.08 g/mol. Its IUPAC name is methyl N-[(R)-(3-chloro-5-fluorophenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]-N-ethylcarbamate.

Molecular Properties

Compound Namemethyl N-[(R)-(3-chloro-5-fluorophenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]-N-ethylcarbamate
PubChem CID88876261
Molecular FormulaC26H40ClFN4O5
Molecular Weight543.08 g/mol
Exact Mass542.27
IUPAC Namemethyl N-[(R)-(3-chloro-5-fluorophenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]-N-ethylcarbamate
SMILESCCN(O[C@@H](c1cc(F)cc(Cl)c1)C1CCCN(C(=O)N(CCCC2CCCOC2)NC)C1)C(=O)OC
InChIInChI=1S/C26H40ClFN4O5/c1-4-32(26(34)35-3)37-24(21-14-22(27)16-23(28)15-21)20-10-6-11-30(17-20)25(33)31(29-2)12-5-8-19-9-7-13-36-18-19/h14-16,19-20,24,29H,4-13,17-18H2,1-3H3/t19?,20?,24-/m1/s1
InChIKeyMXYOHCYEMTVQKU-ZSHKSDETSA-N
XLogP5.02
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.08
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(R)-(3-chloro-5-fluorophenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]-N-ethylcarbamate?
The IUPAC name of methyl N-[(R)-(3-chloro-5-fluorophenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]-N-ethylcarbamate (CID 88876261) is methyl N-[(R)-(3-chloro-5-fluorophenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]-N-ethylcarbamate.
What is the SMILES notation for methyl N-[(R)-(3-chloro-5-fluorophenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]-N-ethylcarbamate?
The canonical SMILES for methyl N-[(R)-(3-chloro-5-fluorophenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]-N-ethylcarbamate is CCN(O[C@@H](c1cc(F)cc(Cl)c1)C1CCCN(C(=O)N(CCCC2CCCOC2)NC)C1)C(=O)OC.
What is the InChIKey of methyl N-[(R)-(3-chloro-5-fluorophenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]-N-ethylcarbamate?
The InChIKey is MXYOHCYEMTVQKU-ZSHKSDETSA-N. The full InChI is InChI=1S/C26H40ClFN4O5/c1-4-32(26(34)35-3)37-24(21-14-22(27)16-23(28)15-21)20-10-6-11-30(17-20)25(33)31(29-2)12-5-8-19-9-7-13-36-18-19/h14-16,19-20,24,29H,4-13,17-18H2,1-3H3/t19?,20?,24-/m1/s1.
What are the key properties of methyl N-[(R)-(3-chloro-5-fluorophenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]-N-ethylcarbamate?
methyl N-[(R)-(3-chloro-5-fluorophenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]-N-ethylcarbamate has a molecular weight of 543.08 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(R)-(3-chloro-5-fluorophenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]-N-ethylcarbamate is sourced from PubChem (CID 88876261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).