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

C25H24F6N4O4 — CID 23582398

IUPAC1-cyclopentyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea
SMILESCc1nc(CC(NC(=O)NC2CCCC2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)no1
InChIInChI=1S/C25H24F6N4O4/c1-15-32-21(35-39-15)14-23(34-22(36)33-18-8-2-3-9-18,16-6-4-10-19(12-16)37-24(26,27)28)17-7-5-11-20(13-17)38-25(29,30)31/h4-7,10-13,18H,2-3,8-9,14H2,1H3,(H2,33,34,36)
InChIKeyLQDZZBIGUXTOSB-UHFFFAOYSA-N
MW558.48 g/mol
LogP5.90
Rot. Bonds8

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

1-cyclopentyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea (PubChem CID 23582398) has the molecular formula C25H24F6N4O4 and a molecular weight of 558.48 g/mol. Its IUPAC name is 1-cyclopentyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-cyclopentyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea
PubChem CID23582398
Molecular FormulaC25H24F6N4O4
Molecular Weight558.48 g/mol
Exact Mass558.17
IUPAC Name1-cyclopentyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea
SMILESCc1nc(CC(NC(=O)NC2CCCC2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)no1
InChIInChI=1S/C25H24F6N4O4/c1-15-32-21(35-39-15)14-23(34-22(36)33-18-8-2-3-9-18,16-6-4-10-19(12-16)37-24(26,27)28)17-7-5-11-20(13-17)38-25(29,30)31/h4-7,10-13,18H,2-3,8-9,14H2,1H3,(H2,33,34,36)
InChIKeyLQDZZBIGUXTOSB-UHFFFAOYSA-N
XLogP5.90
TPSA98.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.48
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclopentyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(3-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]ethyl]urea
CID 71128001
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-[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-cyclopentyl-3-[2-(4-hydroxyphenyl)-1,1-bis(3-methylphenyl)ethyl]urea
CID 71128049
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)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea?
The IUPAC name of 1-cyclopentyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea (CID 23582398) is 1-cyclopentyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea.
What is the SMILES notation for 1-cyclopentyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea?
The canonical SMILES for 1-cyclopentyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea is Cc1nc(CC(NC(=O)NC2CCCC2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)no1.
What is the InChIKey of 1-cyclopentyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea?
The InChIKey is LQDZZBIGUXTOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F6N4O4/c1-15-32-21(35-39-15)14-23(34-22(36)33-18-8-2-3-9-18,16-6-4-10-19(12-16)37-24(26,27)28)17-7-5-11-20(13-17)38-25(29,30)31/h4-7,10-13,18H,2-3,8-9,14H2,1H3,(H2,33,34,36).
What are the key properties of 1-cyclopentyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea?
1-cyclopentyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea has a molecular weight of 558.48 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea is sourced from PubChem (CID 23582398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).