2-[4-(4-hydroxypiperidine-1-carbonyl)-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C26H25F3N6O3 — CID 57340667

IUPAC2-[4-(4-hydroxypiperidine-1-carbonyl)-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(C(=O)N4CCC(O)CC4)c(C(F)(F)F)c3)ncc21
InChIInChI=1S/C26H25F3N6O3/c1-33-20-6-4-3-5-18(20)23(37)34(2)21-14-30-25(32-22(21)33)31-15-7-8-17(19(13-15)26(27,28)29)24(38)35-11-9-16(36)10-12-35/h3-8,13-14,16,36H,9-12H2,1-2H3,(H,30,31,32)
InChIKeyHJQMKDZFPSWOEL-UHFFFAOYSA-N
MW526.52 g/mol
LogP4.19
Rot. Bonds3

About 2-[4-(4-hydroxypiperidine-1-carbonyl)-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

2-[4-(4-hydroxypiperidine-1-carbonyl)-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 57340667) has the molecular formula C26H25F3N6O3 and a molecular weight of 526.52 g/mol. Its IUPAC name is 2-[4-(4-hydroxypiperidine-1-carbonyl)-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-[4-(4-hydroxypiperidine-1-carbonyl)-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID57340667
Molecular FormulaC26H25F3N6O3
Molecular Weight526.52 g/mol
Exact Mass526.19
IUPAC Name2-[4-(4-hydroxypiperidine-1-carbonyl)-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(C(=O)N4CCC(O)CC4)c(C(F)(F)F)c3)ncc21
InChIInChI=1S/C26H25F3N6O3/c1-33-20-6-4-3-5-18(20)23(37)34(2)21-14-30-25(32-22(21)33)31-15-7-8-17(19(13-15)26(27,28)29)24(38)35-11-9-16(36)10-12-35/h3-8,13-14,16,36H,9-12H2,1-2H3,(H,30,31,32)
InChIKeyHJQMKDZFPSWOEL-UHFFFAOYSA-N
XLogP4.19
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.52
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hydroxypiperidine-1-carbonyl)-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-[4-(4-hydroxypiperidine-1-carbonyl)-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 57340667) is 2-[4-(4-hydroxypiperidine-1-carbonyl)-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-[4-(4-hydroxypiperidine-1-carbonyl)-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-[4-(4-hydroxypiperidine-1-carbonyl)-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(C(=O)N4CCC(O)CC4)c(C(F)(F)F)c3)ncc21.
What is the InChIKey of 2-[4-(4-hydroxypiperidine-1-carbonyl)-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is HJQMKDZFPSWOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O3/c1-33-20-6-4-3-5-18(20)23(37)34(2)21-14-30-25(32-22(21)33)31-15-7-8-17(19(13-15)26(27,28)29)24(38)35-11-9-16(36)10-12-35/h3-8,13-14,16,36H,9-12H2,1-2H3,(H,30,31,32).
What are the key properties of 2-[4-(4-hydroxypiperidine-1-carbonyl)-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
2-[4-(4-hydroxypiperidine-1-carbonyl)-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 526.52 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hydroxypiperidine-1-carbonyl)-3-(trifluoromethyl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 57340667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).