4-[[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]methyl]benzoic acid

C24H23F2NO6 — CID 126556878

IUPAC4-[[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(C[C@@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)CCO2)cc1
InChIInChI=1S/C24H23F2NO6/c25-24(26)32-19-6-5-16(12-20(19)33-24)23(8-9-23)22(30)27-17-7-10-31-18(13-17)11-14-1-3-15(4-2-14)21(28)29/h1-6,12,17-18H,7-11,13H2,(H,27,30)(H,28,29)/t17-,18+/m0/s1
InChIKeyHQZSNHUFDXAJKF-ZWKOTPCHSA-N
MW459.45 g/mol
LogP3.64
Rot. Bonds6

About 4-[[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]methyl]benzoic acid

4-[[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]methyl]benzoic acid (PubChem CID 126556878) has the molecular formula C24H23F2NO6 and a molecular weight of 459.45 g/mol. Its IUPAC name is 4-[[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]methyl]benzoic acid
PubChem CID126556878
Molecular FormulaC24H23F2NO6
Molecular Weight459.45 g/mol
Exact Mass459.15
IUPAC Name4-[[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(C[C@@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)CCO2)cc1
InChIInChI=1S/C24H23F2NO6/c25-24(26)32-19-6-5-16(12-20(19)33-24)23(8-9-23)22(30)27-17-7-10-31-18(13-17)11-14-1-3-15(4-2-14)21(28)29/h1-6,12,17-18H,7-11,13H2,(H,27,30)(H,28,29)/t17-,18+/m0/s1
InChIKeyHQZSNHUFDXAJKF-ZWKOTPCHSA-N
XLogP3.64
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]methyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(2S,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]benzoate
CID 121302415
N-[(2S,4S)-2-(4-bromophenyl)oxan-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 121302322
3-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid
CID 135313390
4-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]-3-methylbenzoic acid
CID 146458258
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4S,6R)-2-methyl-6-phenyloxan-4-yl]cyclopropane-1-carboxamide
CID 121308099
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2S,4S,6S)-2-methyl-6-phenyloxan-4-yl]cyclopropane-1-carboxamide
CID 121308098
4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid
CID 59206759
4-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-3-fluorobenzoic acid
CID 123809450
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-iodoethanone
CID 88899532
3-[5-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]-5-fluorobenzoic acid
CID 161332546
4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methoxy-2-pyridinyl]benzoic acid
CID 59165949
4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-3-methylbenzoic acid;molecular hydrogen
CID 159888408

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]methyl]benzoic acid (CID 126556878) is 4-[[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]methyl]benzoic acid is O=C(O)c1ccc(C[C@@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)CCO2)cc1.
What is the InChIKey of 4-[[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]methyl]benzoic acid?
The InChIKey is HQZSNHUFDXAJKF-ZWKOTPCHSA-N. The full InChI is InChI=1S/C24H23F2NO6/c25-24(26)32-19-6-5-16(12-20(19)33-24)23(8-9-23)22(30)27-17-7-10-31-18(13-17)11-14-1-3-15(4-2-14)21(28)29/h1-6,12,17-18H,7-11,13H2,(H,27,30)(H,28,29)/t17-,18+/m0/s1.
What are the key properties of 4-[[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]methyl]benzoic acid?
4-[[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]methyl]benzoic acid has a molecular weight of 459.45 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]methyl]benzoic acid is sourced from PubChem (CID 126556878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).