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

C28H24F3N7O4 — CID 134461540

IUPAC(3S)-3-[[5-[3-[[(3R,4S)-4-methoxyoxolan-3-yl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCO[C@@H]1COC[C@H]1Nc1cc(C(F)(F)F)cnc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1
InChIInChI=1S/C28H24F3N7O4/c1-40-21-14-41-13-20(21)33-19-11-16(28(29,30)31)12-32-23(19)26-37-38-27(42-26)36-24-25(39)34-18-10-6-5-9-17(18)22(35-24)15-7-3-2-4-8-15/h2-12,20-21,24,33H,13-14H2,1H3,(H,34,39)(H,36,38)/t20-,21-,24-/m1/s1
InChIKeyGMCFKTCUGNKLQG-PQNGQFLHSA-N
MW579.54 g/mol
LogP4.20
Rot. Bonds7

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

(3S)-3-[[5-[3-[[(3R,4S)-4-methoxyoxolan-3-yl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461540) has the molecular formula C28H24F3N7O4 and a molecular weight of 579.54 g/mol. Its IUPAC name is (3S)-3-[[5-[3-[[(3R,4S)-4-methoxyoxolan-3-yl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-[[5-[3-[[(3R,4S)-4-methoxyoxolan-3-yl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461540
Molecular FormulaC28H24F3N7O4
Molecular Weight579.54 g/mol
Exact Mass579.18
IUPAC Name(3S)-3-[[5-[3-[[(3R,4S)-4-methoxyoxolan-3-yl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCO[C@@H]1COC[C@H]1Nc1cc(C(F)(F)F)cnc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1
InChIInChI=1S/C28H24F3N7O4/c1-40-21-14-41-13-20(21)33-19-11-16(28(29,30)31)12-32-23(19)26-37-38-27(42-26)36-24-25(39)34-18-10-6-5-9-17(18)22(35-24)15-7-3-2-4-8-15/h2-12,20-21,24,33H,13-14H2,1H3,(H,34,39)(H,36,38)/t20-,21-,24-/m1/s1
InChIKeyGMCFKTCUGNKLQG-PQNGQFLHSA-N
XLogP4.20
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.54
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[3-[[(3R,4S)-4-methoxyoxolan-3-yl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-3-[[5-[3-[[(3R,4S)-4-methoxyoxolan-3-yl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461540) is (3S)-3-[[5-[3-[[(3R,4S)-4-methoxyoxolan-3-yl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-3-[[5-[3-[[(3R,4S)-4-methoxyoxolan-3-yl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-3-[[5-[3-[[(3R,4S)-4-methoxyoxolan-3-yl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is CO[C@@H]1COC[C@H]1Nc1cc(C(F)(F)F)cnc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1.
What is the InChIKey of (3S)-3-[[5-[3-[[(3R,4S)-4-methoxyoxolan-3-yl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is GMCFKTCUGNKLQG-PQNGQFLHSA-N. The full InChI is InChI=1S/C28H24F3N7O4/c1-40-21-14-41-13-20(21)33-19-11-16(28(29,30)31)12-32-23(19)26-37-38-27(42-26)36-24-25(39)34-18-10-6-5-9-17(18)22(35-24)15-7-3-2-4-8-15/h2-12,20-21,24,33H,13-14H2,1H3,(H,34,39)(H,36,38)/t20-,21-,24-/m1/s1.
What are the key properties of (3S)-3-[[5-[3-[[(3R,4S)-4-methoxyoxolan-3-yl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
(3S)-3-[[5-[3-[[(3R,4S)-4-methoxyoxolan-3-yl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 579.54 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[3-[[(3R,4S)-4-methoxyoxolan-3-yl]amino]-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).