(4S)-5-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C18H13ClF4N2O3 — CID 29427391

IUPAC(4S)-5-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESO=C1C[C@@H](C(F)(F)F)N(C(=O)COc2ccc(F)cc2Cl)c2ccccc2N1
InChIInChI=1S/C18H13ClF4N2O3/c19-11-7-10(20)5-6-14(11)28-9-17(27)25-13-4-2-1-3-12(13)24-16(26)8-15(25)18(21,22)23/h1-7,15H,8-9H2,(H,24,26)/t15-/m0/s1
InChIKeyRTUOEQHCHLEKAE-HNNXBMFYSA-N
MW416.76 g/mol
LogP4.16
Rot. Bonds3

About (4S)-5-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(4S)-5-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 29427391) has the molecular formula C18H13ClF4N2O3 and a molecular weight of 416.76 g/mol. Its IUPAC name is (4S)-5-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4S)-5-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID29427391
Molecular FormulaC18H13ClF4N2O3
Molecular Weight416.76 g/mol
Exact Mass416.06
IUPAC Name(4S)-5-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESO=C1C[C@@H](C(F)(F)F)N(C(=O)COc2ccc(F)cc2Cl)c2ccccc2N1
InChIInChI=1S/C18H13ClF4N2O3/c19-11-7-10(20)5-6-14(11)28-9-17(27)25-13-4-2-1-3-12(13)24-16(26)8-15(25)18(21,22)23/h1-7,15H,8-9H2,(H,24,26)/t15-/m0/s1
InChIKeyRTUOEQHCHLEKAE-HNNXBMFYSA-N
XLogP4.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.76
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (4S)-5-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 29427391) is (4S)-5-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4S)-5-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (4S)-5-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is O=C1C[C@@H](C(F)(F)F)N(C(=O)COc2ccc(F)cc2Cl)c2ccccc2N1.
What is the InChIKey of (4S)-5-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is RTUOEQHCHLEKAE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H13ClF4N2O3/c19-11-7-10(20)5-6-14(11)28-9-17(27)25-13-4-2-1-3-12(13)24-16(26)8-15(25)18(21,22)23/h1-7,15H,8-9H2,(H,24,26)/t15-/m0/s1.
What are the key properties of (4S)-5-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(4S)-5-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 416.76 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 29427391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).