N-(1,3-benzodioxol-5-yl)-4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide

C20H19F2N7O3 — CID 30858676

IUPACN-(1,3-benzodioxol-5-yl)-4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C20H19F2N7O3/c21-15-3-2-14(10-16(15)22)29-19(24-25-26-29)11-27-5-7-28(8-6-27)20(30)23-13-1-4-17-18(9-13)32-12-31-17/h1-4,9-10H,5-8,11-12H2,(H,23,30)
InChIKeyCJUWTRGHAUJFKD-UHFFFAOYSA-N
MW443.41 g/mol
LogP2.02
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide

N-(1,3-benzodioxol-5-yl)-4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide (PubChem CID 30858676) has the molecular formula C20H19F2N7O3 and a molecular weight of 443.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide
PubChem CID30858676
Molecular FormulaC20H19F2N7O3
Molecular Weight443.41 g/mol
Exact Mass443.15
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C20H19F2N7O3/c21-15-3-2-14(10-16(15)22)29-19(24-25-26-29)11-27-5-7-28(8-6-27)20(30)23-13-1-4-17-18(9-13)32-12-31-17/h1-4,9-10H,5-8,11-12H2,(H,23,30)
InChIKeyCJUWTRGHAUJFKD-UHFFFAOYSA-N
XLogP2.02
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide (CID 30858676) is N-(1,3-benzodioxol-5-yl)-4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide is O=C(Nc1ccc2c(c1)OCO2)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide?
The InChIKey is CJUWTRGHAUJFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N7O3/c21-15-3-2-14(10-16(15)22)29-19(24-25-26-29)11-27-5-7-28(8-6-27)20(30)23-13-1-4-17-18(9-13)32-12-31-17/h1-4,9-10H,5-8,11-12H2,(H,23,30).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide?
N-(1,3-benzodioxol-5-yl)-4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide has a molecular weight of 443.41 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 30858676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).