1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]phenyl]urea

C27H25ClF3N3O3 — CID 90676574

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]phenyl]urea
SMILESCC1CN(C(=O)c2ccc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4Cl)cc3)cc2)CC(C)O1
InChIInChI=1S/C27H25ClF3N3O3/c1-16-14-34(15-17(2)37-16)25(35)20-5-3-18(4-6-20)19-7-10-22(11-8-19)32-26(36)33-24-13-21(27(29,30)31)9-12-23(24)28/h3-13,16-17H,14-15H2,1-2H3,(H2,32,33,36)
InChIKeyGGLCUNMCXZZZOW-UHFFFAOYSA-N
MW531.96 g/mol
LogP6.92
Rot. Bonds4

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]phenyl]urea

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]phenyl]urea (PubChem CID 90676574) has the molecular formula C27H25ClF3N3O3 and a molecular weight of 531.96 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]phenyl]urea.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]phenyl]urea
PubChem CID90676574
Molecular FormulaC27H25ClF3N3O3
Molecular Weight531.96 g/mol
Exact Mass531.15
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]phenyl]urea
SMILESCC1CN(C(=O)c2ccc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4Cl)cc3)cc2)CC(C)O1
InChIInChI=1S/C27H25ClF3N3O3/c1-16-14-34(15-17(2)37-16)25(35)20-5-3-18(4-6-20)19-7-10-22(11-8-19)32-26(36)33-24-13-21(27(29,30)31)9-12-23(24)28/h3-13,16-17H,14-15H2,1-2H3,(H2,32,33,36)
InChIKeyGGLCUNMCXZZZOW-UHFFFAOYSA-N
XLogP6.92
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.96
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]acetamide
CID 1276717
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]benzenesulfonamide
CID 2325867
1-(4-bromophenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 17300332
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]urea
CID 42915501
4-chloro-3-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid
CID 104959706
1-(4-tert-butylbenzoyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 126059758
(3,4-dichlorophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 3339174
(3,4-dichlorophenyl)-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 7724523
(3,4-dichlorophenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 7722716
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4173499
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 618918
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(2-methylpropanoylamino)benzamide
CID 1214413

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]phenyl]urea?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]phenyl]urea (CID 90676574) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]phenyl]urea.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]phenyl]urea?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]phenyl]urea is CC1CN(C(=O)c2ccc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4Cl)cc3)cc2)CC(C)O1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]phenyl]urea?
The InChIKey is GGLCUNMCXZZZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N3O3/c1-16-14-34(15-17(2)37-16)25(35)20-5-3-18(4-6-20)19-7-10-22(11-8-19)32-26(36)33-24-13-21(27(29,30)31)9-12-23(24)28/h3-13,16-17H,14-15H2,1-2H3,(H2,32,33,36).
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]phenyl]urea?
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]phenyl]urea has a molecular weight of 531.96 g/mol, XLogP of 6.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]phenyl]urea is sourced from PubChem (CID 90676574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).