(3S)-3-(5-bromo-2-hydroxyphenyl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-3-(4-fluorophenyl)propanamide

C29H31BrFNO4 — CID 125431533

IUPAC(3S)-3-(5-bromo-2-hydroxyphenyl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-3-(4-fluorophenyl)propanamide
SMILESCOc1ccc(C2(CNC(=O)C[C@@H](c3ccc(F)cc3)c3cc(Br)ccc3O)CCCC2)cc1OC
InChIInChI=1S/C29H31BrFNO4/c1-35-26-12-7-20(15-27(26)36-2)29(13-3-4-14-29)18-32-28(34)17-23(19-5-9-22(31)10-6-19)24-16-21(30)8-11-25(24)33/h5-12,15-16,23,33H,3-4,13-14,17-18H2,1-2H3,(H,32,34)/t23-/m0/s1
InChIKeyCGDXMIHRSBDECJ-QHCPKHFHSA-N
MW556.47 g/mol
LogP6.46
Rot. Bonds9

About (3S)-3-(5-bromo-2-hydroxyphenyl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-3-(4-fluorophenyl)propanamide

(3S)-3-(5-bromo-2-hydroxyphenyl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-3-(4-fluorophenyl)propanamide (PubChem CID 125431533) has the molecular formula C29H31BrFNO4 and a molecular weight of 556.47 g/mol. Its IUPAC name is (3S)-3-(5-bromo-2-hydroxyphenyl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-3-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(3S)-3-(5-bromo-2-hydroxyphenyl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-3-(4-fluorophenyl)propanamide
PubChem CID125431533
Molecular FormulaC29H31BrFNO4
Molecular Weight556.47 g/mol
Exact Mass555.14
IUPAC Name(3S)-3-(5-bromo-2-hydroxyphenyl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-3-(4-fluorophenyl)propanamide
SMILESCOc1ccc(C2(CNC(=O)C[C@@H](c3ccc(F)cc3)c3cc(Br)ccc3O)CCCC2)cc1OC
InChIInChI=1S/C29H31BrFNO4/c1-35-26-12-7-20(15-27(26)36-2)29(13-3-4-14-29)18-32-28(34)17-23(19-5-9-22(31)10-6-19)24-16-21(30)8-11-25(24)33/h5-12,15-16,23,33H,3-4,13-14,17-18H2,1-2H3,(H,32,34)/t23-/m0/s1
InChIKeyCGDXMIHRSBDECJ-QHCPKHFHSA-N
XLogP6.46
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.47
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-(5-bromo-2-hydroxyphenyl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-3-(4-fluorophenyl)propanamide with MolForge

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Related Compounds

N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-3-(2-hydroxyphenyl)-3-phenylpropanamide
CID 2870147
(3R)-N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-(2-hydroxyphenyl)-3-phenylpropanamide
CID 30038082
3-(5-bromo-2-hydroxyphenyl)-3-(4-fluorophenyl)-N-[2-(2-hydroxyethoxy)ethyl]propanamide
CID 45142808
(E)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 1322060
2-amino-N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]acetamide;hydrochloride
CID 119325911
3-(5-bromo-2-hydroxyphenyl)-N-cyclohexyl-3-(4-methoxyphenyl)propanamide
CID 45135151
3-(5-bromo-2-methoxyphenyl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]prop-2-enamide
CID 74526798
4-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methylamino]-4-oxobutanoate
CID 3678737
N'-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]oxamide
CID 27262045
N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-2-(4-methoxyphenyl)acetamide
CID 1149690
N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-phenylbutanamide
CID 110621403
3-(3,4-dimethoxyphenyl)-N-[[1-(4-fluorophenyl)cyclopropyl]methyl]propanamide
CID 113090680

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5-bromo-2-hydroxyphenyl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-3-(4-fluorophenyl)propanamide?
The IUPAC name of (3S)-3-(5-bromo-2-hydroxyphenyl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-3-(4-fluorophenyl)propanamide (CID 125431533) is (3S)-3-(5-bromo-2-hydroxyphenyl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-3-(4-fluorophenyl)propanamide.
What is the SMILES notation for (3S)-3-(5-bromo-2-hydroxyphenyl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-3-(4-fluorophenyl)propanamide?
The canonical SMILES for (3S)-3-(5-bromo-2-hydroxyphenyl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-3-(4-fluorophenyl)propanamide is COc1ccc(C2(CNC(=O)C[C@@H](c3ccc(F)cc3)c3cc(Br)ccc3O)CCCC2)cc1OC.
What is the InChIKey of (3S)-3-(5-bromo-2-hydroxyphenyl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-3-(4-fluorophenyl)propanamide?
The InChIKey is CGDXMIHRSBDECJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H31BrFNO4/c1-35-26-12-7-20(15-27(26)36-2)29(13-3-4-14-29)18-32-28(34)17-23(19-5-9-22(31)10-6-19)24-16-21(30)8-11-25(24)33/h5-12,15-16,23,33H,3-4,13-14,17-18H2,1-2H3,(H,32,34)/t23-/m0/s1.
What are the key properties of (3S)-3-(5-bromo-2-hydroxyphenyl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-3-(4-fluorophenyl)propanamide?
(3S)-3-(5-bromo-2-hydroxyphenyl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-3-(4-fluorophenyl)propanamide has a molecular weight of 556.47 g/mol, XLogP of 6.46, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5-bromo-2-hydroxyphenyl)-N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 125431533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).