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

C25H25F6N5O3 — CID 23582338

IUPAC1-cyclopentyl-3-[2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea
SMILESCn1ncnc1CC(NC(=O)NC1CCCC1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C25H25F6N5O3/c1-36-21(32-15-33-36)14-23(35-22(37)34-18-8-2-3-9-18,16-6-4-10-19(12-16)38-24(26,27)28)17-7-5-11-20(13-17)39-25(29,30)31/h4-7,10-13,15,18H,2-3,8-9,14H2,1H3,(H2,34,35,37)
InChIKeyWFRTYFTVILBXII-UHFFFAOYSA-N
MW557.50 g/mol
LogP5.34
Rot. Bonds8

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

1-cyclopentyl-3-[2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea (PubChem CID 23582338) has the molecular formula C25H25F6N5O3 and a molecular weight of 557.50 g/mol. Its IUPAC name is 1-cyclopentyl-3-[2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-cyclopentyl-3-[2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea
PubChem CID23582338
Molecular FormulaC25H25F6N5O3
Molecular Weight557.50 g/mol
Exact Mass557.19
IUPAC Name1-cyclopentyl-3-[2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea
SMILESCn1ncnc1CC(NC(=O)NC1CCCC1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C25H25F6N5O3/c1-36-21(32-15-33-36)14-23(35-22(37)34-18-8-2-3-9-18,16-6-4-10-19(12-16)38-24(26,27)28)17-7-5-11-20(13-17)39-25(29,30)31/h4-7,10-13,15,18H,2-3,8-9,14H2,1H3,(H2,34,35,37)
InChIKeyWFRTYFTVILBXII-UHFFFAOYSA-N
XLogP5.34
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.50
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea?
The IUPAC name of 1-cyclopentyl-3-[2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea (CID 23582338) is 1-cyclopentyl-3-[2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea.
What is the SMILES notation for 1-cyclopentyl-3-[2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea?
The canonical SMILES for 1-cyclopentyl-3-[2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea is Cn1ncnc1CC(NC(=O)NC1CCCC1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1-cyclopentyl-3-[2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea?
The InChIKey is WFRTYFTVILBXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F6N5O3/c1-36-21(32-15-33-36)14-23(35-22(37)34-18-8-2-3-9-18,16-6-4-10-19(12-16)38-24(26,27)28)17-7-5-11-20(13-17)39-25(29,30)31/h4-7,10-13,15,18H,2-3,8-9,14H2,1H3,(H2,34,35,37).
What are the key properties of 1-cyclopentyl-3-[2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea?
1-cyclopentyl-3-[2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea has a molecular weight of 557.50 g/mol, XLogP of 5.34, 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-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea is sourced from PubChem (CID 23582338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).