N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-(3,4,5-trifluorophenyl)acetamide

C32H27F3N4O3 — CID 46883296

IUPACN-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-(3,4,5-trifluorophenyl)acetamide
SMILESCCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3cc(F)c(F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C32H27F3N4O3/c1-3-42-24-12-10-23(11-13-24)39-31(37-28-9-5-4-8-25(28)32(39)41)20(2)38(19-21-7-6-14-36-18-21)29(40)17-22-15-26(33)30(35)27(34)16-22/h4-16,18,20H,3,17,19H2,1-2H3/t20-/m1/s1
InChIKeyBYEWCQUFFQUXQI-HXUWFJFHSA-N
MW572.59 g/mol
LogP5.93
Rot. Bonds9

About N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-(3,4,5-trifluorophenyl)acetamide

N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-(3,4,5-trifluorophenyl)acetamide (PubChem CID 46883296) has the molecular formula C32H27F3N4O3 and a molecular weight of 572.59 g/mol. Its IUPAC name is N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-(3,4,5-trifluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-(3,4,5-trifluorophenyl)acetamide
PubChem CID46883296
Molecular FormulaC32H27F3N4O3
Molecular Weight572.59 g/mol
Exact Mass572.20
IUPAC NameN-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-(3,4,5-trifluorophenyl)acetamide
SMILESCCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3cc(F)c(F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C32H27F3N4O3/c1-3-42-24-12-10-23(11-13-24)39-31(37-28-9-5-4-8-25(28)32(39)41)20(2)38(19-21-7-6-14-36-18-21)29(40)17-22-15-26(33)30(35)27(34)16-22/h4-16,18,20H,3,17,19H2,1-2H3/t20-/m1/s1
InChIKeyBYEWCQUFFQUXQI-HXUWFJFHSA-N
XLogP5.93
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.59
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-(3,4,5-trifluorophenyl)acetamide?
The IUPAC name of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-(3,4,5-trifluorophenyl)acetamide (CID 46883296) is N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-(3,4,5-trifluorophenyl)acetamide.
What is the SMILES notation for N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-(3,4,5-trifluorophenyl)acetamide?
The canonical SMILES for N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-(3,4,5-trifluorophenyl)acetamide is CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3cc(F)c(F)c(F)c3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-(3,4,5-trifluorophenyl)acetamide?
The InChIKey is BYEWCQUFFQUXQI-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H27F3N4O3/c1-3-42-24-12-10-23(11-13-24)39-31(37-28-9-5-4-8-25(28)32(39)41)20(2)38(19-21-7-6-14-36-18-21)29(40)17-22-15-26(33)30(35)27(34)16-22/h4-16,18,20H,3,17,19H2,1-2H3/t20-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-(3,4,5-trifluorophenyl)acetamide?
N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-(3,4,5-trifluorophenyl)acetamide has a molecular weight of 572.59 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-(3,4,5-trifluorophenyl)acetamide is sourced from PubChem (CID 46883296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).