3-[(2R,6S)-2-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid

C29H25F2NO6 — CID 121345267

IUPAC3-[(2R,6S)-2-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid
SMILESO=C(O)c1cccc([C@@]2(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)CCC[C@@H](c3ccccc3)O2)c1
InChIInChI=1S/C29H25F2NO6/c30-29(31)37-23-12-11-20(17-24(23)38-29)27(14-15-27)26(35)32-28(21-9-4-8-19(16-21)25(33)34)13-5-10-22(36-28)18-6-2-1-3-7-18/h1-4,6-9,11-12,16-17,22H,5,10,13-15H2,(H,32,35)(H,33,34)/t22-,28+/m0/s1
InChIKeySLZBJVZAEPYAAH-RBISFHTESA-N
MW521.52 g/mol
LogP5.65
Rot. Bonds6

About 3-[(2R,6S)-2-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid

3-[(2R,6S)-2-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid (PubChem CID 121345267) has the molecular formula C29H25F2NO6 and a molecular weight of 521.52 g/mol. Its IUPAC name is 3-[(2R,6S)-2-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[(2R,6S)-2-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid
PubChem CID121345267
Molecular FormulaC29H25F2NO6
Molecular Weight521.52 g/mol
Exact Mass521.16
IUPAC Name3-[(2R,6S)-2-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid
SMILESO=C(O)c1cccc([C@@]2(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)CCC[C@@H](c3ccccc3)O2)c1
InChIInChI=1S/C29H25F2NO6/c30-29(31)37-23-12-11-20(17-24(23)38-29)27(14-15-27)26(35)32-28(21-9-4-8-19(16-21)25(33)34)13-5-10-22(36-28)18-6-2-1-3-7-18/h1-4,6-9,11-12,16-17,22H,5,10,13-15H2,(H,32,35)(H,33,34)/t22-,28+/m0/s1
InChIKeySLZBJVZAEPYAAH-RBISFHTESA-N
XLogP5.65
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.52
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(2R,6S)-2-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid with MolForge

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Related Compounds

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
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide
CID 121301272
N-[(2S,4S)-2-(4-bromophenyl)oxan-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 121302322
4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid
CID 59206759
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4R)-2-[3-[3-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-7-methyl-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
CID 121301097
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R)-2-[3-(hydroxymethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
CID 121301194
4-[[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]methyl]benzoic acid
CID 126556878
methyl 4-[(2S,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]benzoate
CID 121302415
3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylic acid
CID 121301020

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,6S)-2-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid?
The IUPAC name of 3-[(2R,6S)-2-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid (CID 121345267) is 3-[(2R,6S)-2-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid.
What is the SMILES notation for 3-[(2R,6S)-2-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid?
The canonical SMILES for 3-[(2R,6S)-2-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid is O=C(O)c1cccc([C@@]2(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)CCC[C@@H](c3ccccc3)O2)c1.
What is the InChIKey of 3-[(2R,6S)-2-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid?
The InChIKey is SLZBJVZAEPYAAH-RBISFHTESA-N. The full InChI is InChI=1S/C29H25F2NO6/c30-29(31)37-23-12-11-20(17-24(23)38-29)27(14-15-27)26(35)32-28(21-9-4-8-19(16-21)25(33)34)13-5-10-22(36-28)18-6-2-1-3-7-18/h1-4,6-9,11-12,16-17,22H,5,10,13-15H2,(H,32,35)(H,33,34)/t22-,28+/m0/s1.
What are the key properties of 3-[(2R,6S)-2-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid?
3-[(2R,6S)-2-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid has a molecular weight of 521.52 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,6S)-2-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid is sourced from PubChem (CID 121345267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).