methyl N-[2-[(R)-(3-chloro-5-fluorophenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate

C26H40ClFN4O5 — CID 68954316

IUPACmethyl N-[2-[(R)-(3-chloro-5-fluorophenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
SMILESCNN(CCCC1CCCOC1)C(=O)N1CCCC([C@@H](OCCNC(=O)OC)c2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C26H40ClFN4O5/c1-29-32(11-3-6-19-7-5-12-36-18-19)26(34)31-10-4-8-20(17-31)24(37-13-9-30-25(33)35-2)21-14-22(27)16-23(28)15-21/h14-16,19-20,24,29H,3-13,17-18H2,1-2H3,(H,30,33)/t19?,20?,24-/m1/s1
InChIKeyQFKIPIZDOQYSAU-ZSHKSDETSA-N
MW543.08 g/mol
LogP4.37
Rot. Bonds11

About methyl N-[2-[(R)-(3-chloro-5-fluorophenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate

methyl N-[2-[(R)-(3-chloro-5-fluorophenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (PubChem CID 68954316) has the molecular formula C26H40ClFN4O5 and a molecular weight of 543.08 g/mol. Its IUPAC name is methyl N-[2-[(R)-(3-chloro-5-fluorophenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(R)-(3-chloro-5-fluorophenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
PubChem CID68954316
Molecular FormulaC26H40ClFN4O5
Molecular Weight543.08 g/mol
Exact Mass542.27
IUPAC Namemethyl N-[2-[(R)-(3-chloro-5-fluorophenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
SMILESCNN(CCCC1CCCOC1)C(=O)N1CCCC([C@@H](OCCNC(=O)OC)c2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C26H40ClFN4O5/c1-29-32(11-3-6-19-7-5-12-36-18-19)26(34)31-10-4-8-20(17-31)24(37-13-9-30-25(33)35-2)21-14-22(27)16-23(28)15-21/h14-16,19-20,24,29H,3-13,17-18H2,1-2H3,(H,30,33)/t19?,20?,24-/m1/s1
InChIKeyQFKIPIZDOQYSAU-ZSHKSDETSA-N
XLogP4.37
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.08
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(R)-(3-chloro-5-fluorophenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?
The IUPAC name of methyl N-[2-[(R)-(3-chloro-5-fluorophenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (CID 68954316) is methyl N-[2-[(R)-(3-chloro-5-fluorophenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[(R)-(3-chloro-5-fluorophenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[(R)-(3-chloro-5-fluorophenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is CNN(CCCC1CCCOC1)C(=O)N1CCCC([C@@H](OCCNC(=O)OC)c2cc(F)cc(Cl)c2)C1.
What is the InChIKey of methyl N-[2-[(R)-(3-chloro-5-fluorophenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?
The InChIKey is QFKIPIZDOQYSAU-ZSHKSDETSA-N. The full InChI is InChI=1S/C26H40ClFN4O5/c1-29-32(11-3-6-19-7-5-12-36-18-19)26(34)31-10-4-8-20(17-31)24(37-13-9-30-25(33)35-2)21-14-22(27)16-23(28)15-21/h14-16,19-20,24,29H,3-13,17-18H2,1-2H3,(H,30,33)/t19?,20?,24-/m1/s1.
What are the key properties of methyl N-[2-[(R)-(3-chloro-5-fluorophenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?
methyl N-[2-[(R)-(3-chloro-5-fluorophenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate has a molecular weight of 543.08 g/mol, XLogP of 4.37, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(R)-(3-chloro-5-fluorophenyl)-[1-[methylamino-[3-(oxan-3-yl)propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is sourced from PubChem (CID 68954316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).