N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxamide

C20H16ClF2N3O4 — CID 90396558

IUPACN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C(C)C)c1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C20H16ClF2N3O4/c1-9(2)18-17(10(3)26-30-18)19(27)25-16-5-4-11(8-24-16)12-6-14-15(7-13(12)21)29-20(22,23)28-14/h4-9H,1-3H3,(H,24,25,27)
InChIKeyAPTWIEQZXCBESY-UHFFFAOYSA-N
MW435.81 g/mol
LogP5.40
Rot. Bonds4

About N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxamide

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxamide (PubChem CID 90396558) has the molecular formula C20H16ClF2N3O4 and a molecular weight of 435.81 g/mol. Its IUPAC name is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxamide
PubChem CID90396558
Molecular FormulaC20H16ClF2N3O4
Molecular Weight435.81 g/mol
Exact Mass435.08
IUPAC NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C(C)C)c1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C20H16ClF2N3O4/c1-9(2)18-17(10(3)26-30-18)19(27)25-16-5-4-11(8-24-16)12-6-14-15(7-13(12)21)29-20(22,23)28-14/h4-9H,1-3H3,(H,24,25,27)
InChIKeyAPTWIEQZXCBESY-UHFFFAOYSA-N
XLogP5.40
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.81
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxamide (CID 90396558) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxamide is Cc1noc(C(C)C)c1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.
What is the InChIKey of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxamide?
The InChIKey is APTWIEQZXCBESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2N3O4/c1-9(2)18-17(10(3)26-30-18)19(27)25-16-5-4-11(8-24-16)12-6-14-15(7-13(12)21)29-20(22,23)28-14/h4-9H,1-3H3,(H,24,25,27).
What are the key properties of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxamide?
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxamide has a molecular weight of 435.81 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 90396558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).