N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-(methylamino)phenyl]morpholine-4-carboxamide

C23H23F2N9O3 — CID 162722410

IUPACN-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-(methylamino)phenyl]morpholine-4-carboxamide
SMILESCNc1ccc(-c2nnn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)n2)cc1NC(=O)N1CCOCC1
InChIInChI=1S/C23H23F2N9O3/c1-26-17-7-6-16(12-18(17)27-23(35)33-8-10-36-11-9-33)20-28-32-34(31-20)13-14-2-4-15(5-3-14)21-29-30-22(37-21)19(24)25/h2-7,12,19,26H,8-11,13H2,1H3,(H,27,35)
InChIKeyYVOSJBHGKHESNU-UHFFFAOYSA-N
MW511.49 g/mol
LogP3.28
Rot. Bonds7

About N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-(methylamino)phenyl]morpholine-4-carboxamide

N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-(methylamino)phenyl]morpholine-4-carboxamide (PubChem CID 162722410) has the molecular formula C23H23F2N9O3 and a molecular weight of 511.49 g/mol. Its IUPAC name is N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-(methylamino)phenyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-(methylamino)phenyl]morpholine-4-carboxamide
PubChem CID162722410
Molecular FormulaC23H23F2N9O3
Molecular Weight511.49 g/mol
Exact Mass511.19
IUPAC NameN-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-(methylamino)phenyl]morpholine-4-carboxamide
SMILESCNc1ccc(-c2nnn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)n2)cc1NC(=O)N1CCOCC1
InChIInChI=1S/C23H23F2N9O3/c1-26-17-7-6-16(12-18(17)27-23(35)33-8-10-36-11-9-33)20-28-32-34(31-20)13-14-2-4-15(5-3-14)21-29-30-22(37-21)19(24)25/h2-7,12,19,26H,8-11,13H2,1H3,(H,27,35)
InChIKeyYVOSJBHGKHESNU-UHFFFAOYSA-N
XLogP3.28
TPSA136.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.49
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-(methylamino)phenyl]morpholine-4-carboxamide?
The IUPAC name of N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-(methylamino)phenyl]morpholine-4-carboxamide (CID 162722410) is N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-(methylamino)phenyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-(methylamino)phenyl]morpholine-4-carboxamide?
The canonical SMILES for N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-(methylamino)phenyl]morpholine-4-carboxamide is CNc1ccc(-c2nnn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)n2)cc1NC(=O)N1CCOCC1.
What is the InChIKey of N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-(methylamino)phenyl]morpholine-4-carboxamide?
The InChIKey is YVOSJBHGKHESNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N9O3/c1-26-17-7-6-16(12-18(17)27-23(35)33-8-10-36-11-9-33)20-28-32-34(31-20)13-14-2-4-15(5-3-14)21-29-30-22(37-21)19(24)25/h2-7,12,19,26H,8-11,13H2,1H3,(H,27,35).
What are the key properties of N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-(methylamino)phenyl]morpholine-4-carboxamide?
N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-(methylamino)phenyl]morpholine-4-carboxamide has a molecular weight of 511.49 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-(methylamino)phenyl]morpholine-4-carboxamide is sourced from PubChem (CID 162722410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).