1-cyclopentyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]ethyl]urea

C25H27F3N4O3 — CID 71128001

IUPAC1-cyclopentyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]ethyl]urea
SMILESCc1cccc(C(Cc2noc(C)n2)(NC(=O)NC2CCCC2)c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C25H27F3N4O3/c1-16-7-5-8-18(13-16)24(15-22-29-17(2)35-32-22,31-23(33)30-20-10-3-4-11-20)19-9-6-12-21(14-19)34-25(26,27)28/h5-9,12-14,20H,3-4,10-11,15H2,1-2H3,(H2,30,31,33)
InChIKeyCLQFNOVFABFXGA-UHFFFAOYSA-N
MW488.51 g/mol
LogP5.31
Rot. Bonds7

About 1-cyclopentyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]ethyl]urea

1-cyclopentyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]ethyl]urea (PubChem CID 71128001) has the molecular formula C25H27F3N4O3 and a molecular weight of 488.51 g/mol. Its IUPAC name is 1-cyclopentyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-cyclopentyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]ethyl]urea
PubChem CID71128001
Molecular FormulaC25H27F3N4O3
Molecular Weight488.51 g/mol
Exact Mass488.20
IUPAC Name1-cyclopentyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]ethyl]urea
SMILESCc1cccc(C(Cc2noc(C)n2)(NC(=O)NC2CCCC2)c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C25H27F3N4O3/c1-16-7-5-8-18(13-16)24(15-22-29-17(2)35-32-22,31-23(33)30-20-10-3-4-11-20)19-9-6-12-21(14-19)34-25(26,27)28/h5-9,12-14,20H,3-4,10-11,15H2,1-2H3,(H2,30,31,33)
InChIKeyCLQFNOVFABFXGA-UHFFFAOYSA-N
XLogP5.31
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.51
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopentyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea
CID 23582398
1-cyclopentyl-3-[2-(3-methyl-1,2-oxazol-5-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea
CID 23582339
1-[2-cyano-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]-3-cyclopentylurea
CID 59459215
2-[4-[2-(cyclopentylcarbamoylamino)-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]acetic acid
CID 59458652
1-cyclopentyl-3-[2-(4-hydroxyphenyl)-1,1-bis(3-methylphenyl)ethyl]urea
CID 71128049
1-cyclopentyl-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea
CID 59192651
1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-cyclopentylurea
CID 58920821
1-cyclopentyl-3-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethoxy)phenyl]ethyl]urea
CID 59458372
1-cyclopentyl-3-[(1R)-1-[5-fluoro-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1-(5-iodo-2-pyridinyl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]urea
CID 70793543
1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea
CID 59458645
1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 58921131
1-cyclopentyl-3-[1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 59458365

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]ethyl]urea?
The IUPAC name of 1-cyclopentyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]ethyl]urea (CID 71128001) is 1-cyclopentyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]ethyl]urea.
What is the SMILES notation for 1-cyclopentyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]ethyl]urea?
The canonical SMILES for 1-cyclopentyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]ethyl]urea is Cc1cccc(C(Cc2noc(C)n2)(NC(=O)NC2CCCC2)c2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of 1-cyclopentyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]ethyl]urea?
The InChIKey is CLQFNOVFABFXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O3/c1-16-7-5-8-18(13-16)24(15-22-29-17(2)35-32-22,31-23(33)30-20-10-3-4-11-20)19-9-6-12-21(14-19)34-25(26,27)28/h5-9,12-14,20H,3-4,10-11,15H2,1-2H3,(H2,30,31,33).
What are the key properties of 1-cyclopentyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]ethyl]urea?
1-cyclopentyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]ethyl]urea has a molecular weight of 488.51 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]ethyl]urea is sourced from PubChem (CID 71128001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).