3-[[5-(3-chlorophenyl)-9-ethyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid

C27H26ClF6N3O4 — CID 90083282

IUPAC3-[[5-(3-chlorophenyl)-9-ethyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid
SMILESCCc1cccc2c1NC(=O)C(NC(=O)C(CCC(F)(F)F)C(CCC(F)(F)F)C(=O)O)N=C2c1cccc(Cl)c1
InChIInChI=1S/C27H26ClF6N3O4/c1-2-14-5-4-8-19-20(14)36-24(39)22(35-21(19)15-6-3-7-16(28)13-15)37-23(38)17(9-11-26(29,30)31)18(25(40)41)10-12-27(32,33)34/h3-8,13,17-18,22H,2,9-12H2,1H3,(H,36,39)(H,37,38)(H,40,41)
InChIKeyPIVDZXYUZGUJSQ-UHFFFAOYSA-N
MW605.96 g/mol
LogP6.14
Rot. Bonds10

About 3-[[5-(3-chlorophenyl)-9-ethyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid

3-[[5-(3-chlorophenyl)-9-ethyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid (PubChem CID 90083282) has the molecular formula C27H26ClF6N3O4 and a molecular weight of 605.96 g/mol. Its IUPAC name is 3-[[5-(3-chlorophenyl)-9-ethyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid.

Molecular Properties

Compound Name3-[[5-(3-chlorophenyl)-9-ethyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid
PubChem CID90083282
Molecular FormulaC27H26ClF6N3O4
Molecular Weight605.96 g/mol
Exact Mass605.15
IUPAC Name3-[[5-(3-chlorophenyl)-9-ethyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid
SMILESCCc1cccc2c1NC(=O)C(NC(=O)C(CCC(F)(F)F)C(CCC(F)(F)F)C(=O)O)N=C2c1cccc(Cl)c1
InChIInChI=1S/C27H26ClF6N3O4/c1-2-14-5-4-8-19-20(14)36-24(39)22(35-21(19)15-6-3-7-16(28)13-15)37-23(38)17(9-11-26(29,30)31)18(25(40)41)10-12-27(32,33)34/h3-8,13,17-18,22H,2,9-12H2,1H3,(H,36,39)(H,37,38)(H,40,41)
InChIKeyPIVDZXYUZGUJSQ-UHFFFAOYSA-N
XLogP6.14
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.96
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[5-(3-chlorophenyl)-9-ethyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-chlorophenyl)-9-ethyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid?
The IUPAC name of 3-[[5-(3-chlorophenyl)-9-ethyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid (CID 90083282) is 3-[[5-(3-chlorophenyl)-9-ethyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid.
What is the SMILES notation for 3-[[5-(3-chlorophenyl)-9-ethyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid?
The canonical SMILES for 3-[[5-(3-chlorophenyl)-9-ethyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid is CCc1cccc2c1NC(=O)C(NC(=O)C(CCC(F)(F)F)C(CCC(F)(F)F)C(=O)O)N=C2c1cccc(Cl)c1.
What is the InChIKey of 3-[[5-(3-chlorophenyl)-9-ethyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid?
The InChIKey is PIVDZXYUZGUJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF6N3O4/c1-2-14-5-4-8-19-20(14)36-24(39)22(35-21(19)15-6-3-7-16(28)13-15)37-23(38)17(9-11-26(29,30)31)18(25(40)41)10-12-27(32,33)34/h3-8,13,17-18,22H,2,9-12H2,1H3,(H,36,39)(H,37,38)(H,40,41).
What are the key properties of 3-[[5-(3-chlorophenyl)-9-ethyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid?
3-[[5-(3-chlorophenyl)-9-ethyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid has a molecular weight of 605.96 g/mol, XLogP of 6.14, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-chlorophenyl)-9-ethyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid is sourced from PubChem (CID 90083282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).