N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(5-phenyltetrazol-1-yl)acetamide

C28H30F2N6O2 — CID 21086551

IUPACN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(5-phenyltetrazol-1-yl)acetamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nnnc2-c2ccccc2)c1
InChIInChI=1S/C28H30F2N6O2/c1-2-19-7-6-8-20(11-19)16-31-17-26(37)25(14-21-12-23(29)15-24(30)13-21)32-27(38)18-36-28(33-34-35-36)22-9-4-3-5-10-22/h3-13,15,25-26,31,37H,2,14,16-18H2,1H3,(H,32,38)
InChIKeyMEQMYTMGZLDLBA-UHFFFAOYSA-N
MW520.58 g/mol
LogP3.06
Rot. Bonds12

About N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(5-phenyltetrazol-1-yl)acetamide

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(5-phenyltetrazol-1-yl)acetamide (PubChem CID 21086551) has the molecular formula C28H30F2N6O2 and a molecular weight of 520.58 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(5-phenyltetrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(5-phenyltetrazol-1-yl)acetamide
PubChem CID21086551
Molecular FormulaC28H30F2N6O2
Molecular Weight520.58 g/mol
Exact Mass520.24
IUPAC NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(5-phenyltetrazol-1-yl)acetamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nnnc2-c2ccccc2)c1
InChIInChI=1S/C28H30F2N6O2/c1-2-19-7-6-8-20(11-19)16-31-17-26(37)25(14-21-12-23(29)15-24(30)13-21)32-27(38)18-36-28(33-34-35-36)22-9-4-3-5-10-22/h3-13,15,25-26,31,37H,2,14,16-18H2,1H3,(H,32,38)
InChIKeyMEQMYTMGZLDLBA-UHFFFAOYSA-N
XLogP3.06
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(5-phenyltetrazol-1-yl)acetamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(5-phenyltetrazol-1-yl)acetamide (CID 21086551) is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(5-phenyltetrazol-1-yl)acetamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(5-phenyltetrazol-1-yl)acetamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(5-phenyltetrazol-1-yl)acetamide is CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nnnc2-c2ccccc2)c1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(5-phenyltetrazol-1-yl)acetamide?
The InChIKey is MEQMYTMGZLDLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O2/c1-2-19-7-6-8-20(11-19)16-31-17-26(37)25(14-21-12-23(29)15-24(30)13-21)32-27(38)18-36-28(33-34-35-36)22-9-4-3-5-10-22/h3-13,15,25-26,31,37H,2,14,16-18H2,1H3,(H,32,38).
What are the key properties of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(5-phenyltetrazol-1-yl)acetamide?
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(5-phenyltetrazol-1-yl)acetamide has a molecular weight of 520.58 g/mol, XLogP of 3.06, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(5-phenyltetrazol-1-yl)acetamide is sourced from PubChem (CID 21086551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).