1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-oxazol-2-yl]indol-2-yl]phenyl]urea

C29H29F3N4O3 — CID 59426415

IUPAC1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-oxazol-2-yl]indol-2-yl]phenyl]urea
SMILESCCOc1ccc2c(-c3nc(C(F)(F)F)co3)c(-c3ccc(NC(=O)NC4CCC4)cc3)n(C3CCC3)c2c1
InChIInChI=1S/C29H29F3N4O3/c1-2-38-21-13-14-22-23(15-21)36(20-7-4-8-20)26(25(22)27-35-24(16-39-27)29(30,31)32)17-9-11-19(12-10-17)34-28(37)33-18-5-3-6-18/h9-16,18,20H,2-8H2,1H3,(H2,33,34,37)
InChIKeyMQIFNKMCLBKRNF-UHFFFAOYSA-N
MW538.57 g/mol
LogP7.78
Rot. Bonds7

About 1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-oxazol-2-yl]indol-2-yl]phenyl]urea

1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-oxazol-2-yl]indol-2-yl]phenyl]urea (PubChem CID 59426415) has the molecular formula C29H29F3N4O3 and a molecular weight of 538.57 g/mol. Its IUPAC name is 1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-oxazol-2-yl]indol-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-oxazol-2-yl]indol-2-yl]phenyl]urea
PubChem CID59426415
Molecular FormulaC29H29F3N4O3
Molecular Weight538.57 g/mol
Exact Mass538.22
IUPAC Name1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-oxazol-2-yl]indol-2-yl]phenyl]urea
SMILESCCOc1ccc2c(-c3nc(C(F)(F)F)co3)c(-c3ccc(NC(=O)NC4CCC4)cc3)n(C3CCC3)c2c1
InChIInChI=1S/C29H29F3N4O3/c1-2-38-21-13-14-22-23(15-21)36(20-7-4-8-20)26(25(22)27-35-24(16-39-27)29(30,31)32)17-9-11-19(12-10-17)34-28(37)33-18-5-3-6-18/h9-16,18,20H,2-8H2,1H3,(H2,33,34,37)
InChIKeyMQIFNKMCLBKRNF-UHFFFAOYSA-N
XLogP7.78
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-oxazol-2-yl]indol-2-yl]phenyl]urea?
The IUPAC name of 1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-oxazol-2-yl]indol-2-yl]phenyl]urea (CID 59426415) is 1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-oxazol-2-yl]indol-2-yl]phenyl]urea.
What is the SMILES notation for 1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-oxazol-2-yl]indol-2-yl]phenyl]urea?
The canonical SMILES for 1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-oxazol-2-yl]indol-2-yl]phenyl]urea is CCOc1ccc2c(-c3nc(C(F)(F)F)co3)c(-c3ccc(NC(=O)NC4CCC4)cc3)n(C3CCC3)c2c1.
What is the InChIKey of 1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-oxazol-2-yl]indol-2-yl]phenyl]urea?
The InChIKey is MQIFNKMCLBKRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O3/c1-2-38-21-13-14-22-23(15-21)36(20-7-4-8-20)26(25(22)27-35-24(16-39-27)29(30,31)32)17-9-11-19(12-10-17)34-28(37)33-18-5-3-6-18/h9-16,18,20H,2-8H2,1H3,(H2,33,34,37).
What are the key properties of 1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-oxazol-2-yl]indol-2-yl]phenyl]urea?
1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-oxazol-2-yl]indol-2-yl]phenyl]urea has a molecular weight of 538.57 g/mol, XLogP of 7.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-3-[4-[1-cyclobutyl-6-ethoxy-3-[4-(trifluoromethyl)-1,3-oxazol-2-yl]indol-2-yl]phenyl]urea is sourced from PubChem (CID 59426415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).