2-[(3-phenoxyphenyl)methylamino]-N-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

C28H24F3N5O3 — CID 46947968

IUPAC2-[(3-phenoxyphenyl)methylamino]-N-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)N1CCc2nc(NCc3cccc(Oc4ccccc4)c3)ncc2C1
InChIInChI=1S/C28H24F3N5O3/c29-28(30,31)39-23-11-9-21(10-12-23)34-27(37)36-14-13-25-20(18-36)17-33-26(35-25)32-16-19-5-4-8-24(15-19)38-22-6-2-1-3-7-22/h1-12,15,17H,13-14,16,18H2,(H,34,37)(H,32,33,35)
InChIKeyVYTBAUBRNOYTMJ-UHFFFAOYSA-N
MW535.53 g/mol
LogP6.37
Rot. Bonds7

About 2-[(3-phenoxyphenyl)methylamino]-N-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

2-[(3-phenoxyphenyl)methylamino]-N-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 46947968) has the molecular formula C28H24F3N5O3 and a molecular weight of 535.53 g/mol. Its IUPAC name is 2-[(3-phenoxyphenyl)methylamino]-N-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[(3-phenoxyphenyl)methylamino]-N-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID46947968
Molecular FormulaC28H24F3N5O3
Molecular Weight535.53 g/mol
Exact Mass535.18
IUPAC Name2-[(3-phenoxyphenyl)methylamino]-N-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)N1CCc2nc(NCc3cccc(Oc4ccccc4)c3)ncc2C1
InChIInChI=1S/C28H24F3N5O3/c29-28(30,31)39-23-11-9-21(10-12-23)34-27(37)36-14-13-25-20(18-36)17-33-26(35-25)32-16-19-5-4-8-24(15-19)38-22-6-2-1-3-7-22/h1-12,15,17H,13-14,16,18H2,(H,34,37)(H,32,33,35)
InChIKeyVYTBAUBRNOYTMJ-UHFFFAOYSA-N
XLogP6.37
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.53
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-phenoxyphenyl)methylamino]-N-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-[(3-phenoxyphenyl)methylamino]-N-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 46947968) is 2-[(3-phenoxyphenyl)methylamino]-N-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[(3-phenoxyphenyl)methylamino]-N-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[(3-phenoxyphenyl)methylamino]-N-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCc2nc(NCc3cccc(Oc4ccccc4)c3)ncc2C1.
What is the InChIKey of 2-[(3-phenoxyphenyl)methylamino]-N-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is VYTBAUBRNOYTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O3/c29-28(30,31)39-23-11-9-21(10-12-23)34-27(37)36-14-13-25-20(18-36)17-33-26(35-25)32-16-19-5-4-8-24(15-19)38-22-6-2-1-3-7-22/h1-12,15,17H,13-14,16,18H2,(H,34,37)(H,32,33,35).
What are the key properties of 2-[(3-phenoxyphenyl)methylamino]-N-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
2-[(3-phenoxyphenyl)methylamino]-N-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 535.53 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-phenoxyphenyl)methylamino]-N-[4-(trifluoromethoxy)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 46947968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).