1-[(4S)-1-[(3,5-dimethoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea

C29H28F6N4O5 — CID 98308729

IUPAC1-[(4S)-1-[(3,5-dimethoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1cc(CN2C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H](N(O)C(=O)Nc3cccc(C(F)(F)F)c3)C2(C)C)cc(OC)c1
InChIInChI=1S/C29H28F6N4O5/c1-27(2)24(39(42)25(40)36-20-9-5-7-18(13-20)28(30,31)32)38(21-10-6-8-19(14-21)29(33,34)35)26(41)37(27)16-17-11-22(43-3)15-23(12-17)44-4/h5-15,24,42H,16H2,1-4H3,(H,36,40)/t24-/m0/s1
InChIKeyTTWMZVOKLUEMCY-DEOSSOPVSA-N
MW626.55 g/mol
LogP7.21
Rot. Bonds7

About 1-[(4S)-1-[(3,5-dimethoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea

1-[(4S)-1-[(3,5-dimethoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 98308729) has the molecular formula C29H28F6N4O5 and a molecular weight of 626.55 g/mol. Its IUPAC name is 1-[(4S)-1-[(3,5-dimethoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(4S)-1-[(3,5-dimethoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID98308729
Molecular FormulaC29H28F6N4O5
Molecular Weight626.55 g/mol
Exact Mass626.20
IUPAC Name1-[(4S)-1-[(3,5-dimethoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1cc(CN2C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H](N(O)C(=O)Nc3cccc(C(F)(F)F)c3)C2(C)C)cc(OC)c1
InChIInChI=1S/C29H28F6N4O5/c1-27(2)24(39(42)25(40)36-20-9-5-7-18(13-20)28(30,31)32)38(21-10-6-8-19(14-21)29(33,34)35)26(41)37(27)16-17-11-22(43-3)15-23(12-17)44-4/h5-15,24,42H,16H2,1-4H3,(H,36,40)/t24-/m0/s1
InChIKeyTTWMZVOKLUEMCY-DEOSSOPVSA-N
XLogP7.21
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.55
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-hydroxy-1-[(4S)-1-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 98377381
1-[5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4678976
3-(3-chlorophenyl)-1-[3-(3-chlorophenyl)-1-[2-(4-methoxyphenyl)ethyl]-5,5-dimethyl-2-oxoimidazolidin-4-yl]-1-hydroxyurea
CID 3263607
3-(3-chlorophenyl)-1-[3-(3-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-2-oxoimidazolidin-4-yl]-1-hydroxyurea
CID 4976953
1-[(4R)-1-[(2,3-dimethoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylurea
CID 40877409
1-[(4R)-1-butyl-3-(3-chlorophenyl)-5,5-dimethyl-2-oxoimidazolidin-4-yl]-3-(3-chlorophenyl)-1-hydroxyurea
CID 26442979
1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 971869
1-methoxy-1-methyl-3-[3-(trifluoromethyl)phenyl]urea
CID 13424059
1-[(4R)-3-(1,3-benzodioxol-5-ylmethyl)-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 40879548
(2R)-3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 1334862
N-[(4-methoxyphenyl)methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 2281299
2-[(4-methoxyphenyl)methyl-methylamino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8761296

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-1-[(3,5-dimethoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(4S)-1-[(3,5-dimethoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea (CID 98308729) is 1-[(4S)-1-[(3,5-dimethoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(4S)-1-[(3,5-dimethoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(4S)-1-[(3,5-dimethoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea is COc1cc(CN2C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H](N(O)C(=O)Nc3cccc(C(F)(F)F)c3)C2(C)C)cc(OC)c1.
What is the InChIKey of 1-[(4S)-1-[(3,5-dimethoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is TTWMZVOKLUEMCY-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H28F6N4O5/c1-27(2)24(39(42)25(40)36-20-9-5-7-18(13-20)28(30,31)32)38(21-10-6-8-19(14-21)29(33,34)35)26(41)37(27)16-17-11-22(43-3)15-23(12-17)44-4/h5-15,24,42H,16H2,1-4H3,(H,36,40)/t24-/m0/s1.
What are the key properties of 1-[(4S)-1-[(3,5-dimethoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea?
1-[(4S)-1-[(3,5-dimethoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 626.55 g/mol, XLogP of 7.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-1-[(3,5-dimethoxyphenyl)methyl]-5,5-dimethyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-yl]-1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 98308729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).