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

C22H15Cl2F3N4O3 — CID 68678305

IUPAC3,5-dichloro-N-[6-[4-(trifluoromethoxy)benzoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
SMILESO=C(Nc1ncc2c(n1)CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2)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/h1-4,7-10H,5-6,11H2,(H,28,29,30,32)
InChIKeyKUEDMVVXSZIBKF-UHFFFAOYSA-N
MW511.29 g/mol
LogP5.13
Rot. Bonds4

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

3,5-dichloro-N-[6-[4-(trifluoromethoxy)benzoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzamide (PubChem CID 68678305) 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-5H-pyrido[4,3-d]pyrimidin-2-yl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[6-[4-(trifluoromethoxy)benzoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
PubChem CID68678305
Molecular FormulaC22H15Cl2F3N4O3
Molecular Weight511.29 g/mol
Exact Mass510.05
IUPAC Name3,5-dichloro-N-[6-[4-(trifluoromethoxy)benzoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
SMILESO=C(Nc1ncc2c(n1)CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2)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/h1-4,7-10H,5-6,11H2,(H,28,29,30,32)
InChIKeyKUEDMVVXSZIBKF-UHFFFAOYSA-N
XLogP5.13
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.29
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[6-(2,4-difluorobenzoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
CID 68678555
ethyl 3-[2-[(3-chlorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropanoate
CID 11718335
N-[5-[4-(trifluoromethoxy)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrazine-2-carboxamide
CID 90527541
N-[6-(2H-chromene-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-3,4-difluorobenzamide
CID 68679140
6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 86265118
(4-amino-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 69271185
N-[5-[4-(trifluoromethoxy)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-3-carboxamide
CID 90532121
4-chloro-N-[6-(1-formylnaphthalene-2-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
CID 11583646
3,5-dichloro-N-[6-[4-(trifluoromethoxy)benzoyl]-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
CID 69481488
4-ethyl-N-[6-(2-ethylbutanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
CID 68680224
(4-fluorophenyl)-[2-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 53146954
5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 121190939

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[6-[4-(trifluoromethoxy)benzoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzamide?
The IUPAC name of 3,5-dichloro-N-[6-[4-(trifluoromethoxy)benzoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzamide (CID 68678305) is 3,5-dichloro-N-[6-[4-(trifluoromethoxy)benzoyl]-7,8-dihydro-5H-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-5H-pyrido[4,3-d]pyrimidin-2-yl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[6-[4-(trifluoromethoxy)benzoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzamide is O=C(Nc1ncc2c(n1)CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3,5-dichloro-N-[6-[4-(trifluoromethoxy)benzoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzamide?
The InChIKey is KUEDMVVXSZIBKF-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/h1-4,7-10H,5-6,11H2,(H,28,29,30,32).
What are the key properties of 3,5-dichloro-N-[6-[4-(trifluoromethoxy)benzoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzamide?
3,5-dichloro-N-[6-[4-(trifluoromethoxy)benzoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzamide has a molecular weight of 511.29 g/mol, XLogP of 5.13, 4 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-5H-pyrido[4,3-d]pyrimidin-2-yl]benzamide is sourced from PubChem (CID 68678305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).