4-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid

C29H25F2NO6 — CID 121302360

IUPAC4-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid
SMILESO=C(O)c1ccc([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)C[C@@H](c3ccccc3)O2)cc1
InChIInChI=1S/C29H25F2NO6/c30-29(31)37-22-11-10-20(14-25(22)38-29)28(12-13-28)27(35)32-21-15-23(17-4-2-1-3-5-17)36-24(16-21)18-6-8-19(9-7-18)26(33)34/h1-11,14,21,23-24H,12-13,15-16H2,(H,32,35)(H,33,34)/t21-,23-,24+/m0/s1
InChIKeyIWZSLCAIFMJGGT-OEMFJLHTSA-N
MW521.52 g/mol
LogP5.52
Rot. Bonds6

About 4-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid

4-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid (PubChem CID 121302360) has the molecular formula C29H25F2NO6 and a molecular weight of 521.52 g/mol. Its IUPAC name is 4-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid
PubChem CID121302360
Molecular FormulaC29H25F2NO6
Molecular Weight521.52 g/mol
Exact Mass521.16
IUPAC Name4-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid
SMILESO=C(O)c1ccc([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)C[C@@H](c3ccccc3)O2)cc1
InChIInChI=1S/C29H25F2NO6/c30-29(31)37-22-11-10-20(14-25(22)38-29)28(12-13-28)27(35)32-21-15-23(17-4-2-1-3-5-17)36-24(16-21)18-6-8-19(9-7-18)26(33)34/h1-11,14,21,23-24H,12-13,15-16H2,(H,32,35)(H,33,34)/t21-,23-,24+/m0/s1
InChIKeyIWZSLCAIFMJGGT-OEMFJLHTSA-N
XLogP5.52
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 ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(2R,4S,6S)-4-[[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

Galicaftor
CID 121301049
C28H21F4NO7
CID 146013863
3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid
CID 121301024
3-[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]benzoic acid
CID 121301060
3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid
CID 121301099
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-{(2R)-2-[3-(hydroxymethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl}cyclopropanecarboxamide
CID 121301194
3-[(2R,4R)-4-({[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbonyl}amino)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]benzoic acid
CID 121301270
3-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid
CID 121301281
3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-fluoro-3,4-dihydro-2H-chromen-2-yl]benzoic acid
CID 121301297
3-((2R,4R)-4-(1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamido)-7-(difluoromethoxy)chroman-2-yl)benzoic acid
CID 121301330
4-[(2R,4R)-4-({[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]carbonyl}amino)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid
CID 121301334
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide
CID 121301188

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid?
The IUPAC name of 4-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid (CID 121302360) is 4-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid?
The canonical SMILES for 4-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid is O=C(O)c1ccc([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)C[C@@H](c3ccccc3)O2)cc1.
What is the InChIKey of 4-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid?
The InChIKey is IWZSLCAIFMJGGT-OEMFJLHTSA-N. The full InChI is InChI=1S/C29H25F2NO6/c30-29(31)37-22-11-10-20(14-25(22)38-29)28(12-13-28)27(35)32-21-15-23(17-4-2-1-3-5-17)36-24(16-21)18-6-8-19(9-7-18)26(33)34/h1-11,14,21,23-24H,12-13,15-16H2,(H,32,35)(H,33,34)/t21-,23-,24+/m0/s1.
What are the key properties of 4-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid?
4-[(2R,4S,6S)-4-[[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 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid is sourced from PubChem (CID 121302360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).