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

C26H33F2N7O2 — CID 21086553

IUPACN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(5-pyrrolidin-1-yltetrazol-2-yl)acetamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nnc(N3CCCC3)n2)c1
InChIInChI=1S/C26H33F2N7O2/c1-2-18-6-5-7-19(10-18)15-29-16-24(36)23(13-20-11-21(27)14-22(28)12-20)30-25(37)17-35-32-26(31-33-35)34-8-3-4-9-34/h5-7,10-12,14,23-24,29,36H,2-4,8-9,13,15-17H2,1H3,(H,30,37)
InChIKeyVOPRXVDBGUFPRM-UHFFFAOYSA-N
MW513.59 g/mol
LogP1.99
Rot. Bonds12

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

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(5-pyrrolidin-1-yltetrazol-2-yl)acetamide (PubChem CID 21086553) has the molecular formula C26H33F2N7O2 and a molecular weight of 513.59 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(5-pyrrolidin-1-yltetrazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(5-pyrrolidin-1-yltetrazol-2-yl)acetamide
PubChem CID21086553
Molecular FormulaC26H33F2N7O2
Molecular Weight513.59 g/mol
Exact Mass513.27
IUPAC NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(5-pyrrolidin-1-yltetrazol-2-yl)acetamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nnc(N3CCCC3)n2)c1
InChIInChI=1S/C26H33F2N7O2/c1-2-18-6-5-7-19(10-18)15-29-16-24(36)23(13-20-11-21(27)14-22(28)12-20)30-25(37)17-35-32-26(31-33-35)34-8-3-4-9-34/h5-7,10-12,14,23-24,29,36H,2-4,8-9,13,15-17H2,1H3,(H,30,37)
InChIKeyVOPRXVDBGUFPRM-UHFFFAOYSA-N
XLogP1.99
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-pyrrolidin-1-yltetrazol-2-yl)acetamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(5-pyrrolidin-1-yltetrazol-2-yl)acetamide (CID 21086553) is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(5-pyrrolidin-1-yltetrazol-2-yl)acetamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(5-pyrrolidin-1-yltetrazol-2-yl)acetamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(5-pyrrolidin-1-yltetrazol-2-yl)acetamide is CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nnc(N3CCCC3)n2)c1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(5-pyrrolidin-1-yltetrazol-2-yl)acetamide?
The InChIKey is VOPRXVDBGUFPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N7O2/c1-2-18-6-5-7-19(10-18)15-29-16-24(36)23(13-20-11-21(27)14-22(28)12-20)30-25(37)17-35-32-26(31-33-35)34-8-3-4-9-34/h5-7,10-12,14,23-24,29,36H,2-4,8-9,13,15-17H2,1H3,(H,30,37).
What are the key properties of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(5-pyrrolidin-1-yltetrazol-2-yl)acetamide?
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(5-pyrrolidin-1-yltetrazol-2-yl)acetamide has a molecular weight of 513.59 g/mol, XLogP of 1.99, 12 rotatable bonds, 3 hydrogen bond donors, and 8 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-pyrrolidin-1-yltetrazol-2-yl)acetamide is sourced from PubChem (CID 21086553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).