[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone

C26H18ClF3N4O3 — CID 67244765

IUPAC[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone
SMILESCCOc1ccc2c(c1)c(C(=O)c1cnc(-c3ccncn3)o1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C26H18ClF3N4O3/c1-2-36-17-7-8-20-18(11-17)22(23(35)21-12-32-25(37-21)19-9-10-31-14-33-19)24(26(28,29)30)34(20)13-15-3-5-16(27)6-4-15/h3-12,14H,2,13H2,1H3
InChIKeyNAIVQZUXNLBVQW-UHFFFAOYSA-N
MW526.90 g/mol
LogP6.44
Rot. Bonds7

About [1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone

[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone (PubChem CID 67244765) has the molecular formula C26H18ClF3N4O3 and a molecular weight of 526.90 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone
PubChem CID67244765
Molecular FormulaC26H18ClF3N4O3
Molecular Weight526.90 g/mol
Exact Mass526.10
IUPAC Name[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone
SMILESCCOc1ccc2c(c1)c(C(=O)c1cnc(-c3ccncn3)o1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C26H18ClF3N4O3/c1-2-36-17-7-8-20-18(11-17)22(23(35)21-12-32-25(37-21)19-9-10-31-14-33-19)24(26(28,29)30)34(20)13-15-3-5-16(27)6-4-15/h3-12,14H,2,13H2,1H3
InChIKeyNAIVQZUXNLBVQW-UHFFFAOYSA-N
XLogP6.44
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.90
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone?
The IUPAC name of [1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone (CID 67244765) is [1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone?
The canonical SMILES for [1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone is CCOc1ccc2c(c1)c(C(=O)c1cnc(-c3ccncn3)o1)c(C(F)(F)F)n2Cc1ccc(Cl)cc1.
What is the InChIKey of [1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone?
The InChIKey is NAIVQZUXNLBVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF3N4O3/c1-2-36-17-7-8-20-18(11-17)22(23(35)21-12-32-25(37-21)19-9-10-31-14-33-19)24(26(28,29)30)34(20)13-15-3-5-16(27)6-4-15/h3-12,14H,2,13H2,1H3.
What are the key properties of [1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone?
[1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone has a molecular weight of 526.90 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenyl)methyl]-5-ethoxy-2-(trifluoromethyl)indol-3-yl]-(2-pyrimidin-4-yl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 67244765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).