N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]-4-(4-fluorophenyl)oxane-4-carboxamide

C20H21BrFNO3 — CID 138993452

IUPACN-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]-4-(4-fluorophenyl)oxane-4-carboxamide
SMILESO=C(NC[C@@H](O)c1cccc(Br)c1)C1(c2ccc(F)cc2)CCOCC1
InChIInChI=1S/C20H21BrFNO3/c21-16-3-1-2-14(12-16)18(24)13-23-19(25)20(8-10-26-11-9-20)15-4-6-17(22)7-5-15/h1-7,12,18,24H,8-11,13H2,(H,23,25)/t18-/m1/s1
InChIKeySJKCXTNGNNKJMP-GOSISDBHSA-N
MW422.29 g/mol
LogP3.49
Rot. Bonds5

About N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]-4-(4-fluorophenyl)oxane-4-carboxamide

N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]-4-(4-fluorophenyl)oxane-4-carboxamide (PubChem CID 138993452) has the molecular formula C20H21BrFNO3 and a molecular weight of 422.29 g/mol. Its IUPAC name is N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]-4-(4-fluorophenyl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]-4-(4-fluorophenyl)oxane-4-carboxamide
PubChem CID138993452
Molecular FormulaC20H21BrFNO3
Molecular Weight422.29 g/mol
Exact Mass421.07
IUPAC NameN-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]-4-(4-fluorophenyl)oxane-4-carboxamide
SMILESO=C(NC[C@@H](O)c1cccc(Br)c1)C1(c2ccc(F)cc2)CCOCC1
InChIInChI=1S/C20H21BrFNO3/c21-16-3-1-2-14(12-16)18(24)13-23-19(25)20(8-10-26-11-9-20)15-4-6-17(22)7-5-15/h1-7,12,18,24H,8-11,13H2,(H,23,25)/t18-/m1/s1
InChIKeySJKCXTNGNNKJMP-GOSISDBHSA-N
XLogP3.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 124760210
N-(3,3-diphenylpropyl)-4-(4-fluorophenyl)oxane-4-carboxamide
CID 27456804
2-benzyl-3-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]propanoic acid
CID 119233889
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 110437937
1-(4-fluorophenyl)-N-[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]cyclopropane-1-carboxamide
CID 95368233
1-(4-fluorophenyl)-N-[2-[4-(furan-2-yl)phenyl]-2-hydroxyethyl]cyclopropane-1-carboxamide
CID 126852737
1-(3-bromophenyl)-N-(2-hydroxypropyl)cyclopropane-1-carboxamide
CID 78855924
4-(3-fluorophenyl)-N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]oxane-4-carboxamide
CID 92612290
1-(4-bromophenyl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]cyclopropane-1-carboxamide
CID 46438158
4-(4-fluorophenyl)-N-[2-(3-methoxyphenyl)ethyl]oxane-4-carboxamide
CID 27456725
1-(4-fluorophenyl)-N-[(2R)-2-hydroxy-2-(1-methylindol-5-yl)ethyl]cyclopropane-1-carboxamide
CID 124760857
N-[2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-4-(3-fluorophenyl)oxane-4-carboxamide
CID 46979917

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]-4-(4-fluorophenyl)oxane-4-carboxamide?
The IUPAC name of N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]-4-(4-fluorophenyl)oxane-4-carboxamide (CID 138993452) is N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]-4-(4-fluorophenyl)oxane-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]-4-(4-fluorophenyl)oxane-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]-4-(4-fluorophenyl)oxane-4-carboxamide is O=C(NC[C@@H](O)c1cccc(Br)c1)C1(c2ccc(F)cc2)CCOCC1.
What is the InChIKey of N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]-4-(4-fluorophenyl)oxane-4-carboxamide?
The InChIKey is SJKCXTNGNNKJMP-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21BrFNO3/c21-16-3-1-2-14(12-16)18(24)13-23-19(25)20(8-10-26-11-9-20)15-4-6-17(22)7-5-15/h1-7,12,18,24H,8-11,13H2,(H,23,25)/t18-/m1/s1.
What are the key properties of N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]-4-(4-fluorophenyl)oxane-4-carboxamide?
N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]-4-(4-fluorophenyl)oxane-4-carboxamide has a molecular weight of 422.29 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]-4-(4-fluorophenyl)oxane-4-carboxamide is sourced from PubChem (CID 138993452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).