N-[2-[4-[4-[(2-bromophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide

C29H31BrFNO3 — CID 134280937

IUPACN-[2-[4-[4-[(2-bromophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccc(OC2CCC(OCc3ccccc3Br)CC2)cc1-c1cccc(F)c1
InChIInChI=1S/C29H31BrFNO3/c1-20(33)32-16-15-21-9-10-27(18-28(21)22-6-4-7-24(31)17-22)35-26-13-11-25(12-14-26)34-19-23-5-2-3-8-29(23)30/h2-10,17-18,25-26H,11-16,19H2,1H3,(H,32,33)
InChIKeyNZKCKPYUBGUQFV-UHFFFAOYSA-N
MW540.47 g/mol
LogP6.84
Rot. Bonds9

About N-[2-[4-[4-[(2-bromophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide

N-[2-[4-[4-[(2-bromophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide (PubChem CID 134280937) has the molecular formula C29H31BrFNO3 and a molecular weight of 540.47 g/mol. Its IUPAC name is N-[2-[4-[4-[(2-bromophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[4-[(2-bromophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
PubChem CID134280937
Molecular FormulaC29H31BrFNO3
Molecular Weight540.47 g/mol
Exact Mass539.15
IUPAC NameN-[2-[4-[4-[(2-bromophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccc(OC2CCC(OCc3ccccc3Br)CC2)cc1-c1cccc(F)c1
InChIInChI=1S/C29H31BrFNO3/c1-20(33)32-16-15-21-9-10-27(18-28(21)22-6-4-7-24(31)17-22)35-26-13-11-25(12-14-26)34-19-23-5-2-3-8-29(23)30/h2-10,17-18,25-26H,11-16,19H2,1H3,(H,32,33)
InChIKeyNZKCKPYUBGUQFV-UHFFFAOYSA-N
XLogP6.84
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.47
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[4-[4-[(4-bromophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 134281004
N-[2-[2-(3-fluorophenyl)-4-(4-piperidin-4-ylcyclohexyl)oxyphenyl]ethyl]acetamide
CID 71695640
N-[2-[4-[4-[(2-bromo-4-chlorophenyl)methoxy]cyclohexyl]oxy-2-(3-prop-1-en-2-ylphenyl)phenyl]ethyl]acetamide
CID 144986022
N-[2-[4-(3,4-dihydroxyoxolan-2-yl)oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 134297173
[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenyl] acetate
CID 159122206
N-[2-[2-(3-ethylphenyl)-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]cyclohexyl]oxyphenyl]ethyl]acetamide
CID 144986039
acetaldehyde;4-[4-[(2-chlorophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)-1-propylbenzene
CID 159057155
N-[2-[2-(3-ethylphenyl)-4-(3-phenylmethoxycyclohexyl)oxyphenyl]ethyl]acetamide
CID 144986038
2-(3-fluorophenyl)-4-[4-[(4-fluorophenyl)methoxy]cyclohexyl]oxy-1-propylbenzene
CID 159272592
N-[2-[4-[(3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 71696417
[(3R,4R,5S,6R)-2-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3-benzoyloxy-5-methoxy-6-(2-methylpropyl)oxan-4-yl] benzoate
CID 170404848
[(3R,4R,5R,6R)-6-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3,5-dibenzoyloxy-2,2-dimethyloxan-4-yl] benzoate
CID 147575134

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-[(2-bromophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide?
The IUPAC name of N-[2-[4-[4-[(2-bromophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide (CID 134280937) is N-[2-[4-[4-[(2-bromophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-[4-[(2-bromophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide?
The canonical SMILES for N-[2-[4-[4-[(2-bromophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide is CC(=O)NCCc1ccc(OC2CCC(OCc3ccccc3Br)CC2)cc1-c1cccc(F)c1.
What is the InChIKey of N-[2-[4-[4-[(2-bromophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide?
The InChIKey is NZKCKPYUBGUQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrFNO3/c1-20(33)32-16-15-21-9-10-27(18-28(21)22-6-4-7-24(31)17-22)35-26-13-11-25(12-14-26)34-19-23-5-2-3-8-29(23)30/h2-10,17-18,25-26H,11-16,19H2,1H3,(H,32,33).
What are the key properties of N-[2-[4-[4-[(2-bromophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide?
N-[2-[4-[4-[(2-bromophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide has a molecular weight of 540.47 g/mol, XLogP of 6.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-[(2-bromophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 134280937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).