N-[(2-chloro-6-fluorophenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide

C27H30ClFN2O4 — CID 11375488

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide
SMILESC[C@H](Cc1cccc(CC(=O)NCc2c(F)cccc2Cl)c1)NC[C@H](O)c1ccc(O)c(CO)c1
InChIInChI=1S/C27H30ClFN2O4/c1-17(30-15-26(34)20-8-9-25(33)21(13-20)16-32)10-18-4-2-5-19(11-18)12-27(35)31-14-22-23(28)6-3-7-24(22)29/h2-9,11,13,17,26,30,32-34H,10,12,14-16H2,1H3,(H,31,35)/t17-,26+/m1/s1
InChIKeyNQVMGLYGFGYGNF-QUGAMOGWSA-N
MW501.00 g/mol
LogP3.79
Rot. Bonds11

About N-[(2-chloro-6-fluorophenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide

N-[(2-chloro-6-fluorophenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide (PubChem CID 11375488) has the molecular formula C27H30ClFN2O4 and a molecular weight of 501.00 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide
PubChem CID11375488
Molecular FormulaC27H30ClFN2O4
Molecular Weight501.00 g/mol
Exact Mass500.19
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide
SMILESC[C@H](Cc1cccc(CC(=O)NCc2c(F)cccc2Cl)c1)NC[C@H](O)c1ccc(O)c(CO)c1
InChIInChI=1S/C27H30ClFN2O4/c1-17(30-15-26(34)20-8-9-25(33)21(13-20)16-32)10-18-4-2-5-19(11-18)12-27(35)31-14-22-23(28)6-3-7-24(22)29/h2-9,11,13,17,26,30,32-34H,10,12,14-16H2,1H3,(H,31,35)/t17-,26+/m1/s1
InChIKeyNQVMGLYGFGYGNF-QUGAMOGWSA-N
XLogP3.79
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.00
LogP ≤ 53.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide (CID 11375488) is N-[(2-chloro-6-fluorophenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide is C[C@H](Cc1cccc(CC(=O)NCc2c(F)cccc2Cl)c1)NC[C@H](O)c1ccc(O)c(CO)c1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide?
The InChIKey is NQVMGLYGFGYGNF-QUGAMOGWSA-N. The full InChI is InChI=1S/C27H30ClFN2O4/c1-17(30-15-26(34)20-8-9-25(33)21(13-20)16-32)10-18-4-2-5-19(11-18)12-27(35)31-14-22-23(28)6-3-7-24(22)29/h2-9,11,13,17,26,30,32-34H,10,12,14-16H2,1H3,(H,31,35)/t17-,26+/m1/s1.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide?
N-[(2-chloro-6-fluorophenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide has a molecular weight of 501.00 g/mol, XLogP of 3.79, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide is sourced from PubChem (CID 11375488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).