(4aS)-3-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]-9-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

C28H19ClF7N3O4 — CID 169133616

IUPAC(4aS)-3-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]-9-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1Nc2ccc(-c3cc(C(F)(F)F)ccc3F)cc2C(=O)N2CCN(C(=O)COc3ccc(C(F)(F)F)cc3Cl)C[C@@H]12
InChIInChI=1S/C28H19ClF7N3O4/c29-19-11-16(28(34,35)36)3-6-23(19)43-13-24(40)38-7-8-39-22(12-38)25(41)37-21-5-1-14(9-18(21)26(39)42)17-10-15(27(31,32)33)2-4-20(17)30/h1-6,9-11,22H,7-8,12-13H2,(H,37,41)/t22-/m0/s1
InChIKeyODASETFCDQUAMC-QFIPXVFZSA-N
MW629.92 g/mol
LogP5.87
Rot. Bonds4

About (4aS)-3-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]-9-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione

(4aS)-3-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]-9-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (PubChem CID 169133616) has the molecular formula C28H19ClF7N3O4 and a molecular weight of 629.92 g/mol. Its IUPAC name is (4aS)-3-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]-9-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.

Molecular Properties

Compound Name(4aS)-3-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]-9-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
PubChem CID169133616
Molecular FormulaC28H19ClF7N3O4
Molecular Weight629.92 g/mol
Exact Mass629.10
IUPAC Name(4aS)-3-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]-9-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
SMILESO=C1Nc2ccc(-c3cc(C(F)(F)F)ccc3F)cc2C(=O)N2CCN(C(=O)COc3ccc(C(F)(F)F)cc3Cl)C[C@@H]12
InChIInChI=1S/C28H19ClF7N3O4/c29-19-11-16(28(34,35)36)3-6-23(19)43-13-24(40)38-7-8-39-22(12-38)25(41)37-21-5-1-14(9-18(21)26(39)42)17-10-15(27(31,32)33)2-4-20(17)30/h1-6,9-11,22H,7-8,12-13H2,(H,37,41)/t22-/m0/s1
InChIKeyODASETFCDQUAMC-QFIPXVFZSA-N
XLogP5.87
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.92
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS)-3-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]-9-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The IUPAC name of (4aS)-3-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]-9-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione (CID 169133616) is (4aS)-3-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]-9-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione.
What is the SMILES notation for (4aS)-3-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]-9-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The canonical SMILES for (4aS)-3-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]-9-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is O=C1Nc2ccc(-c3cc(C(F)(F)F)ccc3F)cc2C(=O)N2CCN(C(=O)COc3ccc(C(F)(F)F)cc3Cl)C[C@@H]12.
What is the InChIKey of (4aS)-3-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]-9-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
The InChIKey is ODASETFCDQUAMC-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H19ClF7N3O4/c29-19-11-16(28(34,35)36)3-6-23(19)43-13-24(40)38-7-8-39-22(12-38)25(41)37-21-5-1-14(9-18(21)26(39)42)17-10-15(27(31,32)33)2-4-20(17)30/h1-6,9-11,22H,7-8,12-13H2,(H,37,41)/t22-/m0/s1.
What are the key properties of (4aS)-3-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]-9-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione?
(4aS)-3-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]-9-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione has a molecular weight of 629.92 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-3-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]-9-[2-fluoro-5-(trifluoromethyl)phenyl]-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione is sourced from PubChem (CID 169133616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).