1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4S,6R)-2-methyl-6-phenyloxan-4-yl]cyclopropane-1-carboxamide

C23H23F2NO4 — CID 121308099

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4S,6R)-2-methyl-6-phenyloxan-4-yl]cyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@H](NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)C[C@H](c2ccccc2)O1
InChIInChI=1S/C23H23F2NO4/c1-14-11-17(13-19(28-14)15-5-3-2-4-6-15)26-21(27)22(9-10-22)16-7-8-18-20(12-16)30-23(24,25)29-18/h2-8,12,14,17,19H,9-11,13H2,1H3,(H,26,27)/t14-,17+,19-/m1/s1
InChIKeyMHKXXKHDBHPHMA-DKSSEZFCSA-N
MW415.44 g/mol
LogP4.46
Rot. Bonds4

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4S,6R)-2-methyl-6-phenyloxan-4-yl]cyclopropane-1-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4S,6R)-2-methyl-6-phenyloxan-4-yl]cyclopropane-1-carboxamide (PubChem CID 121308099) has the molecular formula C23H23F2NO4 and a molecular weight of 415.44 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4S,6R)-2-methyl-6-phenyloxan-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4S,6R)-2-methyl-6-phenyloxan-4-yl]cyclopropane-1-carboxamide
PubChem CID121308099
Molecular FormulaC23H23F2NO4
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4S,6R)-2-methyl-6-phenyloxan-4-yl]cyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@H](NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)C[C@H](c2ccccc2)O1
InChIInChI=1S/C23H23F2NO4/c1-14-11-17(13-19(28-14)15-5-3-2-4-6-15)26-21(27)22(9-10-22)16-7-8-18-20(12-16)30-23(24,25)29-18/h2-8,12,14,17,19H,9-11,13H2,1H3,(H,26,27)/t14-,17+,19-/m1/s1
InChIKeyMHKXXKHDBHPHMA-DKSSEZFCSA-N
XLogP4.46
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4S,6R)-2-methyl-6-phenyloxan-4-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4S,6R)-2-methyl-6-phenyloxan-4-yl]cyclopropane-1-carboxamide (CID 121308099) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4S,6R)-2-methyl-6-phenyloxan-4-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4S,6R)-2-methyl-6-phenyloxan-4-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4S,6R)-2-methyl-6-phenyloxan-4-yl]cyclopropane-1-carboxamide is C[C@@H]1C[C@H](NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)C[C@H](c2ccccc2)O1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4S,6R)-2-methyl-6-phenyloxan-4-yl]cyclopropane-1-carboxamide?
The InChIKey is MHKXXKHDBHPHMA-DKSSEZFCSA-N. The full InChI is InChI=1S/C23H23F2NO4/c1-14-11-17(13-19(28-14)15-5-3-2-4-6-15)26-21(27)22(9-10-22)16-7-8-18-20(12-16)30-23(24,25)29-18/h2-8,12,14,17,19H,9-11,13H2,1H3,(H,26,27)/t14-,17+,19-/m1/s1.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4S,6R)-2-methyl-6-phenyloxan-4-yl]cyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4S,6R)-2-methyl-6-phenyloxan-4-yl]cyclopropane-1-carboxamide has a molecular weight of 415.44 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4S,6R)-2-methyl-6-phenyloxan-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 121308099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).