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

C24H18F3N7O2 — CID 134461348

IUPAC(3S)-3-[[5-[3-(methylamino)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCNc1cc(C(F)(F)F)cnc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1
InChIInChI=1S/C24H18F3N7O2/c1-28-17-11-14(24(25,26)27)12-29-19(17)22-33-34-23(36-22)32-20-21(35)30-16-10-6-5-9-15(16)18(31-20)13-7-3-2-4-8-13/h2-12,20,28H,1H3,(H,30,35)(H,32,34)/t20-/m1/s1
InChIKeyBSRSRQHRLUWIDE-HXUWFJFHSA-N
MW493.45 g/mol
LogP4.42
Rot. Bonds5

About (3S)-3-[[5-[3-(methylamino)-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-(methylamino)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461348) has the molecular formula C24H18F3N7O2 and a molecular weight of 493.45 g/mol. Its IUPAC name is (3S)-3-[[5-[3-(methylamino)-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-(methylamino)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID134461348
Molecular FormulaC24H18F3N7O2
Molecular Weight493.45 g/mol
Exact Mass493.15
IUPAC Name(3S)-3-[[5-[3-(methylamino)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCNc1cc(C(F)(F)F)cnc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1
InChIInChI=1S/C24H18F3N7O2/c1-28-17-11-14(24(25,26)27)12-29-19(17)22-33-34-23(36-22)32-20-21(35)30-16-10-6-5-9-15(16)18(31-20)13-7-3-2-4-8-13/h2-12,20,28H,1H3,(H,30,35)(H,32,34)/t20-/m1/s1
InChIKeyBSRSRQHRLUWIDE-HXUWFJFHSA-N
XLogP4.42
TPSA117.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.45
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[[5-[3-(methylamino)-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-(methylamino)-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-(methylamino)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461348) is (3S)-3-[[5-[3-(methylamino)-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-(methylamino)-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-(methylamino)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is CNc1cc(C(F)(F)F)cnc1-c1nnc(N[C@H]2N=C(c3ccccc3)c3ccccc3NC2=O)o1.
What is the InChIKey of (3S)-3-[[5-[3-(methylamino)-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is BSRSRQHRLUWIDE-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H18F3N7O2/c1-28-17-11-14(24(25,26)27)12-29-19(17)22-33-34-23(36-22)32-20-21(35)30-16-10-6-5-9-15(16)18(31-20)13-7-3-2-4-8-13/h2-12,20,28H,1H3,(H,30,35)(H,32,34)/t20-/m1/s1.
What are the key properties of (3S)-3-[[5-[3-(methylamino)-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-(methylamino)-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 493.45 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-[3-(methylamino)-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 134461348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).