3,5-dichloro-N-[6-[4-(trifluoromethoxy)benzoyl]-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide

C22H15Cl2F3N4O3 — CID 69481488

IUPAC3,5-dichloro-N-[6-[4-(trifluoromethoxy)benzoyl]-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
SMILESO=C(NC1=NCC2=CN(C(=O)c3ccc(OC(F)(F)F)cc3)CCC2=N1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H15Cl2F3N4O3/c23-15-7-13(8-16(24)9-15)19(32)30-21-28-10-14-11-31(6-5-18(14)29-21)20(33)12-1-3-17(4-2-12)34-22(25,26)27/h1-4,7-9,11H,5-6,10H2,(H,28,30,32)
InChIKeyHKUGEPOIRUGTPG-UHFFFAOYSA-N
MW511.29 g/mol
LogP4.86
Rot. Bonds3

About 3,5-dichloro-N-[6-[4-(trifluoromethoxy)benzoyl]-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide

3,5-dichloro-N-[6-[4-(trifluoromethoxy)benzoyl]-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide (PubChem CID 69481488) has the molecular formula C22H15Cl2F3N4O3 and a molecular weight of 511.29 g/mol. Its IUPAC name is 3,5-dichloro-N-[6-[4-(trifluoromethoxy)benzoyl]-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[6-[4-(trifluoromethoxy)benzoyl]-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
PubChem CID69481488
Molecular FormulaC22H15Cl2F3N4O3
Molecular Weight511.29 g/mol
Exact Mass510.05
IUPAC Name3,5-dichloro-N-[6-[4-(trifluoromethoxy)benzoyl]-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
SMILESO=C(NC1=NCC2=CN(C(=O)c3ccc(OC(F)(F)F)cc3)CCC2=N1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H15Cl2F3N4O3/c23-15-7-13(8-16(24)9-15)19(32)30-21-28-10-14-11-31(6-5-18(14)29-21)20(33)12-1-3-17(4-2-12)34-22(25,26)27/h1-4,7-9,11H,5-6,10H2,(H,28,30,32)
InChIKeyHKUGEPOIRUGTPG-UHFFFAOYSA-N
XLogP4.86
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.29
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dichloro-N-[6-[4-(trifluoromethoxy)benzoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
CID 68678305
N-(3,4-dichlorophenyl)-4-(trifluoromethoxy)benzamide
CID 18267923
2,6-dichloro-N-[4-(trifluoromethoxy)phenyl]pyridine-4-carboxamide
CID 26289080
N-[4-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethoxy)benzamide
CID 30684530
[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 55716725
N-(5-chloro-2-methylphenyl)-4-(trifluoromethoxy)benzamide
CID 2107466
(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 106671585
(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methanone
CID 3021169
[4-(3-fluorobenzoyl)piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 32522141
N-[5-[4-(trifluoromethoxy)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-3-carboxamide
CID 90532121
N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-4-(trifluoromethoxy)benzamide
CID 90545034
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[6-[4-(trifluoromethoxy)benzoyl]-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide?
The IUPAC name of 3,5-dichloro-N-[6-[4-(trifluoromethoxy)benzoyl]-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide (CID 69481488) is 3,5-dichloro-N-[6-[4-(trifluoromethoxy)benzoyl]-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[6-[4-(trifluoromethoxy)benzoyl]-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[6-[4-(trifluoromethoxy)benzoyl]-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide is O=C(NC1=NCC2=CN(C(=O)c3ccc(OC(F)(F)F)cc3)CCC2=N1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3,5-dichloro-N-[6-[4-(trifluoromethoxy)benzoyl]-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide?
The InChIKey is HKUGEPOIRUGTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2F3N4O3/c23-15-7-13(8-16(24)9-15)19(32)30-21-28-10-14-11-31(6-5-18(14)29-21)20(33)12-1-3-17(4-2-12)34-22(25,26)27/h1-4,7-9,11H,5-6,10H2,(H,28,30,32).
What are the key properties of 3,5-dichloro-N-[6-[4-(trifluoromethoxy)benzoyl]-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide?
3,5-dichloro-N-[6-[4-(trifluoromethoxy)benzoyl]-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide has a molecular weight of 511.29 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[6-[4-(trifluoromethoxy)benzoyl]-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide is sourced from PubChem (CID 69481488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).