4-[3-(2-cyclopentyl-4-pyridinyl)phenyl]-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C28H23F6N3O2 — CID 22317308

IUPAC4-[3-(2-cyclopentyl-4-pyridinyl)phenyl]-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2cccc(-c3ccnc(C4CCCC4)c3)c2)=Nc2cc(OCC(F)(F)F)c(C(F)(F)F)cc2N1
InChIInChI=1S/C28H23F6N3O2/c29-27(30,31)15-39-25-13-24-23(12-20(25)28(32,33)34)37-26(38)14-22(36-24)19-7-3-6-17(10-19)18-8-9-35-21(11-18)16-4-1-2-5-16/h3,6-13,16H,1-2,4-5,14-15H2,(H,37,38)
InChIKeyKEVOETDLHFTHPB-UHFFFAOYSA-N
MW547.50 g/mol
LogP7.83
Rot. Bonds5

About 4-[3-(2-cyclopentyl-4-pyridinyl)phenyl]-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

4-[3-(2-cyclopentyl-4-pyridinyl)phenyl]-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 22317308) has the molecular formula C28H23F6N3O2 and a molecular weight of 547.50 g/mol. Its IUPAC name is 4-[3-(2-cyclopentyl-4-pyridinyl)phenyl]-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-[3-(2-cyclopentyl-4-pyridinyl)phenyl]-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID22317308
Molecular FormulaC28H23F6N3O2
Molecular Weight547.50 g/mol
Exact Mass547.17
IUPAC Name4-[3-(2-cyclopentyl-4-pyridinyl)phenyl]-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2cccc(-c3ccnc(C4CCCC4)c3)c2)=Nc2cc(OCC(F)(F)F)c(C(F)(F)F)cc2N1
InChIInChI=1S/C28H23F6N3O2/c29-27(30,31)15-39-25-13-24-23(12-20(25)28(32,33)34)37-26(38)14-22(36-24)19-7-3-6-17(10-19)18-8-9-35-21(11-18)16-4-1-2-5-16/h3,6-13,16H,1-2,4-5,14-15H2,(H,37,38)
InChIKeyKEVOETDLHFTHPB-UHFFFAOYSA-N
XLogP7.83
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.50
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22318023
7-ethoxy-4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22318032
7-cyclopropyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317987
4-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-7-(2,2,2-trifluoroethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317338
7-methoxy-4-(3-pyridin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 11269885
7-ethoxy-4-[3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317277
4-[3-[7-ethoxy-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide
CID 25052162
7-chloro-4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22318011
7-ethoxy-4-[3-(triazol-1-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 18548862
7-methyl-4-[3-(2-pyrrol-1-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 53324292
4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-7-[methyl(propyl)amino]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317481
azepin-2-one;7-(cyclopropylmethoxy)-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-7-ethyl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;7-ethyl-4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one;4-[3-(2-methyl-4-pyridinyl)phenyl]-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 173198164

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-cyclopentyl-4-pyridinyl)phenyl]-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-[3-(2-cyclopentyl-4-pyridinyl)phenyl]-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 22317308) is 4-[3-(2-cyclopentyl-4-pyridinyl)phenyl]-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-[3-(2-cyclopentyl-4-pyridinyl)phenyl]-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-[3-(2-cyclopentyl-4-pyridinyl)phenyl]-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is O=C1CC(c2cccc(-c3ccnc(C4CCCC4)c3)c2)=Nc2cc(OCC(F)(F)F)c(C(F)(F)F)cc2N1.
What is the InChIKey of 4-[3-(2-cyclopentyl-4-pyridinyl)phenyl]-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is KEVOETDLHFTHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F6N3O2/c29-27(30,31)15-39-25-13-24-23(12-20(25)28(32,33)34)37-26(38)14-22(36-24)19-7-3-6-17(10-19)18-8-9-35-21(11-18)16-4-1-2-5-16/h3,6-13,16H,1-2,4-5,14-15H2,(H,37,38).
What are the key properties of 4-[3-(2-cyclopentyl-4-pyridinyl)phenyl]-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
4-[3-(2-cyclopentyl-4-pyridinyl)phenyl]-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 547.50 g/mol, XLogP of 7.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-cyclopentyl-4-pyridinyl)phenyl]-7-(2,2,2-trifluoroethoxy)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 22317308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).