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

C29H31BrFNO3 — CID 134281004

IUPACN-[2-[4-[4-[(4-bromophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccc(OC2CCC(OCc3ccc(Br)cc3)CC2)cc1-c1cccc(F)c1
InChIInChI=1S/C29H31BrFNO3/c1-20(33)32-16-15-22-7-10-28(18-29(22)23-3-2-4-25(31)17-23)35-27-13-11-26(12-14-27)34-19-21-5-8-24(30)9-6-21/h2-10,17-18,26-27H,11-16,19H2,1H3,(H,32,33)
InChIKeyLZSZQHVXKQJJNN-UHFFFAOYSA-N
MW540.47 g/mol
LogP6.84
Rot. Bonds9

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

N-[2-[4-[4-[(4-bromophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide (PubChem CID 134281004) has the molecular formula C29H31BrFNO3 and a molecular weight of 540.47 g/mol. Its IUPAC name is N-[2-[4-[4-[(4-bromophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[4-[(4-bromophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
PubChem CID134281004
Molecular FormulaC29H31BrFNO3
Molecular Weight540.47 g/mol
Exact Mass539.15
IUPAC NameN-[2-[4-[4-[(4-bromophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccc(OC2CCC(OCc3ccc(Br)cc3)CC2)cc1-c1cccc(F)c1
InChIInChI=1S/C29H31BrFNO3/c1-20(33)32-16-15-22-7-10-28(18-29(22)23-3-2-4-25(31)17-23)35-27-13-11-26(12-14-27)34-19-21-5-8-24(30)9-6-21/h2-10,17-18,26-27H,11-16,19H2,1H3,(H,32,33)
InChIKeyLZSZQHVXKQJJNN-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-[(2-bromophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 134280937
N-[2-[2-(3-ethylphenyl)-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]cyclohexyl]oxyphenyl]ethyl]acetamide
CID 144986039
N-[2-[2-(3-fluorophenyl)-4-(4-piperidin-4-ylcyclohexyl)oxyphenyl]ethyl]acetamide
CID 71695640
2-(3-fluorophenyl)-4-[4-[(4-fluorophenyl)methoxy]cyclohexyl]oxy-1-propylbenzene
CID 159272592
N-[2-[2-(3-ethylphenyl)-4-(3-phenylmethoxycyclohexyl)oxyphenyl]ethyl]acetamide
CID 144986038
[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenyl] acetate
CID 159122206
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
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
N-[2-[4-[[(7R,8R,9S,10R)-8,9-dihydroxy-10-methoxy-6-oxaspiro[4.5]dec-2-en-7-yl]oxy]-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 153365103
[(3R,4R,5R,6R)-6-[4-(2-acetamidoethyl)-3-(3-fluorophenyl)phenoxy]-3,5-dibenzoyloxy-2,2-dimethyloxan-4-yl] benzoate
CID 147575134
5-[4-[4-[(2-bromo-4-chlorophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]pentan-2-one;5-[4-[4-[(4-chloro-2-methoxyphenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]pentan-2-one;5-[4-[4-[(2,6-dichlorophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]pentan-2-one;5-[2-(3-fluorophenyl)-4-[4-[(2-methoxy-4-methylphenyl)methoxy]cyclohexyl]oxyphenyl]pentan-2-one;5-[2-(3-fluorophenyl)-4-[4-[(4-methylphenyl)methoxy]cyclohexyl]oxyphenyl]pentan-2-one;methane
CID 159274058

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-[(4-bromophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide?
The IUPAC name of N-[2-[4-[4-[(4-bromophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide (CID 134281004) is N-[2-[4-[4-[(4-bromophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[4-[4-[(4-bromophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide?
The canonical SMILES for N-[2-[4-[4-[(4-bromophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide is CC(=O)NCCc1ccc(OC2CCC(OCc3ccc(Br)cc3)CC2)cc1-c1cccc(F)c1.
What is the InChIKey of N-[2-[4-[4-[(4-bromophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide?
The InChIKey is LZSZQHVXKQJJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrFNO3/c1-20(33)32-16-15-22-7-10-28(18-29(22)23-3-2-4-25(31)17-23)35-27-13-11-26(12-14-27)34-19-21-5-8-24(30)9-6-21/h2-10,17-18,26-27H,11-16,19H2,1H3,(H,32,33).
What are the key properties of N-[2-[4-[4-[(4-bromophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide?
N-[2-[4-[4-[(4-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-[(4-bromophenyl)methoxy]cyclohexyl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 134281004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).