N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide

C34H29F3N6O3 — CID 46883288

IUPACN-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
SMILESCCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3nc4ccc(C(F)(F)F)cc4[nH]3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C34H29F3N6O3/c1-3-46-25-13-11-24(12-14-25)43-32(41-27-9-5-4-8-26(27)33(43)45)21(2)42(20-22-7-6-16-38-19-22)31(44)18-30-39-28-15-10-23(34(35,36)37)17-29(28)40-30/h4-17,19,21H,3,18,20H2,1-2H3,(H,39,40)/t21-/m1/s1
InChIKeyFDELMZGVMWNEIA-OAQYLSRUSA-N
MW626.64 g/mol
LogP6.41
Rot. Bonds9

About N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide

N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide (PubChem CID 46883288) has the molecular formula C34H29F3N6O3 and a molecular weight of 626.64 g/mol. Its IUPAC name is N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
PubChem CID46883288
Molecular FormulaC34H29F3N6O3
Molecular Weight626.64 g/mol
Exact Mass626.23
IUPAC NameN-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
SMILESCCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3nc4ccc(C(F)(F)F)cc4[nH]3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C34H29F3N6O3/c1-3-46-25-13-11-24(12-14-25)43-32(41-27-9-5-4-8-26(27)33(43)45)21(2)42(20-22-7-6-16-38-19-22)31(44)18-30-39-28-15-10-23(34(35,36)37)17-29(28)40-30/h4-17,19,21H,3,18,20H2,1-2H3,(H,39,40)/t21-/m1/s1
InChIKeyFDELMZGVMWNEIA-OAQYLSRUSA-N
XLogP6.41
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.64
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?
The IUPAC name of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide (CID 46883288) is N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?
The canonical SMILES for N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide is CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3nc4ccc(C(F)(F)F)cc4[nH]3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?
The InChIKey is FDELMZGVMWNEIA-OAQYLSRUSA-N. The full InChI is InChI=1S/C34H29F3N6O3/c1-3-46-25-13-11-24(12-14-25)43-32(41-27-9-5-4-8-26(27)33(43)45)21(2)42(20-22-7-6-16-38-19-22)31(44)18-30-39-28-15-10-23(34(35,36)37)17-29(28)40-30/h4-17,19,21H,3,18,20H2,1-2H3,(H,39,40)/t21-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide?
N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide has a molecular weight of 626.64 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide is sourced from PubChem (CID 46883288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).