(3S)-5-phenyl-3-[[5-[5-(trifluoromethyl)-3-[2-(trifluoromethyl)morpholin-4-yl]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one

C28H21F6N7O3 — CID 134461562

IUPAC(3S)-5-phenyl-3-[[5-[5-(trifluoromethyl)-3-[2-(trifluoromethyl)morpholin-4-yl]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc(C(F)(F)F)cc2N2CCOC(C(F)(F)F)C2)o1
InChIInChI=1S/C28H21F6N7O3/c29-27(30,31)16-12-19(41-10-11-43-20(14-41)28(32,33)34)22(35-13-16)25-39-40-26(44-25)38-23-24(42)36-18-9-5-4-8-17(18)21(37-23)15-6-2-1-3-7-15/h1-9,12-13,20,23H,10-11,14H2,(H,36,42)(H,38,40)/t20?,23-/m1/s1
InChIKeyMKVBHKJZJNAARW-GWQXNCQPSA-N
MW617.51 g/mol
LogP5.15
Rot. Bonds5

About (3S)-5-phenyl-3-[[5-[5-(trifluoromethyl)-3-[2-(trifluoromethyl)morpholin-4-yl]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one

(3S)-5-phenyl-3-[[5-[5-(trifluoromethyl)-3-[2-(trifluoromethyl)morpholin-4-yl]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461562) has the molecular formula C28H21F6N7O3 and a molecular weight of 617.51 g/mol. Its IUPAC name is (3S)-5-phenyl-3-[[5-[5-(trifluoromethyl)-3-[2-(trifluoromethyl)morpholin-4-yl]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-5-phenyl-3-[[5-[5-(trifluoromethyl)-3-[2-(trifluoromethyl)morpholin-4-yl]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461562
Molecular FormulaC28H21F6N7O3
Molecular Weight617.51 g/mol
Exact Mass617.16
IUPAC Name(3S)-5-phenyl-3-[[5-[5-(trifluoromethyl)-3-[2-(trifluoromethyl)morpholin-4-yl]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc(C(F)(F)F)cc2N2CCOC(C(F)(F)F)C2)o1
InChIInChI=1S/C28H21F6N7O3/c29-27(30,31)16-12-19(41-10-11-43-20(14-41)28(32,33)34)22(35-13-16)25-39-40-26(44-25)38-23-24(42)36-18-9-5-4-8-17(18)21(37-23)15-6-2-1-3-7-15/h1-9,12-13,20,23H,10-11,14H2,(H,36,42)(H,38,40)/t20?,23-/m1/s1
InChIKeyMKVBHKJZJNAARW-GWQXNCQPSA-N
XLogP5.15
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.51
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S)-5-phenyl-3-[[5-[5-(trifluoromethyl)-3-[2-(trifluoromethyl)morpholin-4-yl]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-phenyl-3-[[5-[5-(trifluoromethyl)-3-[2-(trifluoromethyl)morpholin-4-yl]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-5-phenyl-3-[[5-[5-(trifluoromethyl)-3-[2-(trifluoromethyl)morpholin-4-yl]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461562) is (3S)-5-phenyl-3-[[5-[5-(trifluoromethyl)-3-[2-(trifluoromethyl)morpholin-4-yl]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-5-phenyl-3-[[5-[5-(trifluoromethyl)-3-[2-(trifluoromethyl)morpholin-4-yl]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-5-phenyl-3-[[5-[5-(trifluoromethyl)-3-[2-(trifluoromethyl)morpholin-4-yl]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2ncc(C(F)(F)F)cc2N2CCOC(C(F)(F)F)C2)o1.
What is the InChIKey of (3S)-5-phenyl-3-[[5-[5-(trifluoromethyl)-3-[2-(trifluoromethyl)morpholin-4-yl]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is MKVBHKJZJNAARW-GWQXNCQPSA-N. The full InChI is InChI=1S/C28H21F6N7O3/c29-27(30,31)16-12-19(41-10-11-43-20(14-41)28(32,33)34)22(35-13-16)25-39-40-26(44-25)38-23-24(42)36-18-9-5-4-8-17(18)21(37-23)15-6-2-1-3-7-15/h1-9,12-13,20,23H,10-11,14H2,(H,36,42)(H,38,40)/t20?,23-/m1/s1.
What are the key properties of (3S)-5-phenyl-3-[[5-[5-(trifluoromethyl)-3-[2-(trifluoromethyl)morpholin-4-yl]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one?
(3S)-5-phenyl-3-[[5-[5-(trifluoromethyl)-3-[2-(trifluoromethyl)morpholin-4-yl]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 617.51 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-phenyl-3-[[5-[5-(trifluoromethyl)-3-[2-(trifluoromethyl)morpholin-4-yl]-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).