N-[1-[3-(4-ethoxy-6-methylcyclohexa-1,3-dien-1-yl)-4-oxoquinazolin-2-yl]ethyl]-N-[2-(2-ethylcyclopropyl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide

C35H40F3N3O3 — CID 163739260

IUPACN-[1-[3-(4-ethoxy-6-methylcyclohexa-1,3-dien-1-yl)-4-oxoquinazolin-2-yl]ethyl]-N-[2-(2-ethylcyclopropyl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCOC1=CC=C(n2c(C(C)N(CCC3CC3CC)C(=O)Cc3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)C(C)C1
InChIInChI=1S/C35H40F3N3O3/c1-5-25-21-26(25)16-17-40(32(42)20-24-10-9-11-27(19-24)35(36,37)38)23(4)33-39-30-13-8-7-12-29(30)34(43)41(33)31-15-14-28(44-6-2)18-22(31)3/h7-15,19,22-23,25-26H,5-6,16-18,20-21H2,1-4H3
InChIKeyLGIQAEXBGOCHMP-UHFFFAOYSA-N
MW607.72 g/mol
LogP7.78
Rot. Bonds11

About N-[1-[3-(4-ethoxy-6-methylcyclohexa-1,3-dien-1-yl)-4-oxoquinazolin-2-yl]ethyl]-N-[2-(2-ethylcyclopropyl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide

N-[1-[3-(4-ethoxy-6-methylcyclohexa-1,3-dien-1-yl)-4-oxoquinazolin-2-yl]ethyl]-N-[2-(2-ethylcyclopropyl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 163739260) has the molecular formula C35H40F3N3O3 and a molecular weight of 607.72 g/mol. Its IUPAC name is N-[1-[3-(4-ethoxy-6-methylcyclohexa-1,3-dien-1-yl)-4-oxoquinazolin-2-yl]ethyl]-N-[2-(2-ethylcyclopropyl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[1-[3-(4-ethoxy-6-methylcyclohexa-1,3-dien-1-yl)-4-oxoquinazolin-2-yl]ethyl]-N-[2-(2-ethylcyclopropyl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID163739260
Molecular FormulaC35H40F3N3O3
Molecular Weight607.72 g/mol
Exact Mass607.30
IUPAC NameN-[1-[3-(4-ethoxy-6-methylcyclohexa-1,3-dien-1-yl)-4-oxoquinazolin-2-yl]ethyl]-N-[2-(2-ethylcyclopropyl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCOC1=CC=C(n2c(C(C)N(CCC3CC3CC)C(=O)Cc3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)C(C)C1
InChIInChI=1S/C35H40F3N3O3/c1-5-25-21-26(25)16-17-40(32(42)20-24-10-9-11-27(19-24)35(36,37)38)23(4)33-39-30-13-8-7-12-29(30)34(43)41(33)31-15-14-28(44-6-2)18-22(31)3/h7-15,19,22-23,25-26H,5-6,16-18,20-21H2,1-4H3
InChIKeyLGIQAEXBGOCHMP-UHFFFAOYSA-N
XLogP7.78
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.72
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-ethoxy-6-methylcyclohexa-1,3-dien-1-yl)-4-oxoquinazolin-2-yl]ethyl]-N-[2-(2-ethylcyclopropyl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[1-[3-(4-ethoxy-6-methylcyclohexa-1,3-dien-1-yl)-4-oxoquinazolin-2-yl]ethyl]-N-[2-(2-ethylcyclopropyl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide (CID 163739260) is N-[1-[3-(4-ethoxy-6-methylcyclohexa-1,3-dien-1-yl)-4-oxoquinazolin-2-yl]ethyl]-N-[2-(2-ethylcyclopropyl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[1-[3-(4-ethoxy-6-methylcyclohexa-1,3-dien-1-yl)-4-oxoquinazolin-2-yl]ethyl]-N-[2-(2-ethylcyclopropyl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[1-[3-(4-ethoxy-6-methylcyclohexa-1,3-dien-1-yl)-4-oxoquinazolin-2-yl]ethyl]-N-[2-(2-ethylcyclopropyl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide is CCOC1=CC=C(n2c(C(C)N(CCC3CC3CC)C(=O)Cc3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)C(C)C1.
What is the InChIKey of N-[1-[3-(4-ethoxy-6-methylcyclohexa-1,3-dien-1-yl)-4-oxoquinazolin-2-yl]ethyl]-N-[2-(2-ethylcyclopropyl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is LGIQAEXBGOCHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F3N3O3/c1-5-25-21-26(25)16-17-40(32(42)20-24-10-9-11-27(19-24)35(36,37)38)23(4)33-39-30-13-8-7-12-29(30)34(43)41(33)31-15-14-28(44-6-2)18-22(31)3/h7-15,19,22-23,25-26H,5-6,16-18,20-21H2,1-4H3.
What are the key properties of N-[1-[3-(4-ethoxy-6-methylcyclohexa-1,3-dien-1-yl)-4-oxoquinazolin-2-yl]ethyl]-N-[2-(2-ethylcyclopropyl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide?
N-[1-[3-(4-ethoxy-6-methylcyclohexa-1,3-dien-1-yl)-4-oxoquinazolin-2-yl]ethyl]-N-[2-(2-ethylcyclopropyl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 607.72 g/mol, XLogP of 7.78, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-ethoxy-6-methylcyclohexa-1,3-dien-1-yl)-4-oxoquinazolin-2-yl]ethyl]-N-[2-(2-ethylcyclopropyl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 163739260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).