N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxo-3H-1,6-naphthyridin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide

C33H29F3N4O4 — CID 118264793

IUPACN-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxo-3H-1,6-naphthyridin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCCOc1ccc(C2C(=O)c3cnccc3N=C2[C@@H](C)N(Cc2cccnc2)C(=O)Cc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C33H29F3N4O4/c1-3-43-25-12-8-24(9-13-25)30-31(39-28-14-16-38-19-27(28)32(30)42)21(2)40(20-23-5-4-15-37-18-23)29(41)17-22-6-10-26(11-7-22)44-33(34,35)36/h4-16,18-19,21,30H,3,17,20H2,1-2H3/t21-,30?/m1/s1
InChIKeyLEGKGWYEBGIVJV-BPADPFCFSA-N
MW602.61 g/mol
LogP6.49
Rot. Bonds10

About N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxo-3H-1,6-naphthyridin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide

N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxo-3H-1,6-naphthyridin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 118264793) has the molecular formula C33H29F3N4O4 and a molecular weight of 602.61 g/mol. Its IUPAC name is N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxo-3H-1,6-naphthyridin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxo-3H-1,6-naphthyridin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID118264793
Molecular FormulaC33H29F3N4O4
Molecular Weight602.61 g/mol
Exact Mass602.21
IUPAC NameN-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxo-3H-1,6-naphthyridin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCCOc1ccc(C2C(=O)c3cnccc3N=C2[C@@H](C)N(Cc2cccnc2)C(=O)Cc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C33H29F3N4O4/c1-3-43-25-12-8-24(9-13-25)30-31(39-28-14-16-38-19-27(28)32(30)42)21(2)40(20-23-5-4-15-37-18-23)29(41)17-22-6-10-26(11-7-22)44-33(34,35)36/h4-16,18-19,21,30H,3,17,20H2,1-2H3/t21-,30?/m1/s1
InChIKeyLEGKGWYEBGIVJV-BPADPFCFSA-N
XLogP6.49
TPSA93.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.61
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxo-3H-1,6-naphthyridin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxo-3H-1,6-naphthyridin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide (CID 118264793) is N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxo-3H-1,6-naphthyridin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxo-3H-1,6-naphthyridin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxo-3H-1,6-naphthyridin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide is CCOc1ccc(C2C(=O)c3cnccc3N=C2[C@@H](C)N(Cc2cccnc2)C(=O)Cc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxo-3H-1,6-naphthyridin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is LEGKGWYEBGIVJV-BPADPFCFSA-N. The full InChI is InChI=1S/C33H29F3N4O4/c1-3-43-25-12-8-24(9-13-25)30-31(39-28-14-16-38-19-27(28)32(30)42)21(2)40(20-23-5-4-15-37-18-23)29(41)17-22-6-10-26(11-7-22)44-33(34,35)36/h4-16,18-19,21,30H,3,17,20H2,1-2H3/t21-,30?/m1/s1.
What are the key properties of N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxo-3H-1,6-naphthyridin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide?
N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxo-3H-1,6-naphthyridin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 602.61 g/mol, XLogP of 6.49, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxo-3H-1,6-naphthyridin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 118264793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).