N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide

C38H38F4N6O4 — CID 11714638

IUPACN-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCCOc1ccc(-n2c([C@@H](CCNC(=O)CN(C)C)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C38H38F4N6O4/c1-4-52-28-14-12-27(13-15-28)48-36(45-32-10-6-5-9-29(32)37(48)51)33(17-19-44-34(49)24-46(2)3)47(23-26-8-7-18-43-22-26)35(50)21-25-11-16-30(31(39)20-25)38(40,41)42/h5-16,18,20,22,33H,4,17,19,21,23-24H2,1-3H3,(H,44,49)/t33-/m1/s1
InChIKeyQOLRUWCAVULXMH-MGBGTMOVSA-N
MW718.75 g/mol
LogP5.72
Rot. Bonds14

About N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide

N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 11714638) has the molecular formula C38H38F4N6O4 and a molecular weight of 718.75 g/mol. Its IUPAC name is N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID11714638
Molecular FormulaC38H38F4N6O4
Molecular Weight718.75 g/mol
Exact Mass718.29
IUPAC NameN-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCCOc1ccc(-n2c([C@@H](CCNC(=O)CN(C)C)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C38H38F4N6O4/c1-4-52-28-14-12-27(13-15-28)48-36(45-32-10-6-5-9-29(32)37(48)51)33(17-19-44-34(49)24-46(2)3)47(23-26-8-7-18-43-22-26)35(50)21-25-11-16-30(31(39)20-25)38(40,41)42/h5-16,18,20,22,33H,4,17,19,21,23-24H2,1-3H3,(H,44,49)/t33-/m1/s1
InChIKeyQOLRUWCAVULXMH-MGBGTMOVSA-N
XLogP5.72
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.75
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide (CID 11714638) is N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide is CCOc1ccc(-n2c([C@@H](CCNC(=O)CN(C)C)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is QOLRUWCAVULXMH-MGBGTMOVSA-N. The full InChI is InChI=1S/C38H38F4N6O4/c1-4-52-28-14-12-27(13-15-28)48-36(45-32-10-6-5-9-29(32)37(48)51)33(17-19-44-34(49)24-46(2)3)47(23-26-8-7-18-43-22-26)35(50)21-25-11-16-30(31(39)20-25)38(40,41)42/h5-16,18,20,22,33H,4,17,19,21,23-24H2,1-3H3,(H,44,49)/t33-/m1/s1.
What are the key properties of N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide?
N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 718.75 g/mol, XLogP of 5.72, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-[[2-(dimethylamino)acetyl]amino]-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 11714638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).