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

C30H27F2NO6 — CID 146458258

IUPAC4-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1[C@H]1C[C@@H](NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)C[C@@H](c2ccccc2)O1
InChIInChI=1S/C30H27F2NO6/c1-17-13-19(27(34)35)7-9-22(17)25-16-21(15-24(37-25)18-5-3-2-4-6-18)33-28(36)29(11-12-29)20-8-10-23-26(14-20)39-30(31,32)38-23/h2-10,13-14,21,24-25H,11-12,15-16H2,1H3,(H,33,36)(H,34,35)/t21-,24-,25+/m0/s1
InChIKeyNCUDHUCOZLFGLQ-GVXSCFBNSA-N
MW535.54 g/mol
LogP5.82
Rot. Bonds6

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

4-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]-3-methylbenzoic acid (PubChem CID 146458258) has the molecular formula C30H27F2NO6 and a molecular weight of 535.54 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]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]-3-methylbenzoic acid
PubChem CID146458258
Molecular FormulaC30H27F2NO6
Molecular Weight535.54 g/mol
Exact Mass535.18
IUPAC Name4-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1[C@H]1C[C@@H](NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)C[C@@H](c2ccccc2)O1
InChIInChI=1S/C30H27F2NO6/c1-17-13-19(27(34)35)7-9-22(17)25-16-21(15-24(37-25)18-5-3-2-4-6-18)33-28(36)29(11-12-29)20-8-10-23-26(14-20)39-30(31,32)38-23/h2-10,13-14,21,24-25H,11-12,15-16H2,1H3,(H,33,36)(H,34,35)/t21-,24-,25+/m0/s1
InChIKeyNCUDHUCOZLFGLQ-GVXSCFBNSA-N
XLogP5.82
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.54
LogP ≤ 55.82
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]-3-methylbenzoic 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
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
methyl 4-[(2S,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]benzoate
CID 121302415
3-[(2R,6S)-2-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]benzoic acid
CID 121345267
4-[[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]oxan-2-yl]methyl]benzoic acid
CID 126556878
4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid
CID 59206759
N-[(2S,4S)-2-(4-bromophenyl)oxan-4-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 121302322
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-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-3-methylbenzoic acid;molecular hydrogen
CID 159888408
3-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]cyclobutane-1-carboxylic acid
CID 121301131

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]-3-methylbenzoic 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]-3-methylbenzoic acid (CID 146458258) is 4-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]-3-methylbenzoic 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]-3-methylbenzoic 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]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1[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 4-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]-3-methylbenzoic acid?
The InChIKey is NCUDHUCOZLFGLQ-GVXSCFBNSA-N. The full InChI is InChI=1S/C30H27F2NO6/c1-17-13-19(27(34)35)7-9-22(17)25-16-21(15-24(37-25)18-5-3-2-4-6-18)33-28(36)29(11-12-29)20-8-10-23-26(14-20)39-30(31,32)38-23/h2-10,13-14,21,24-25H,11-12,15-16H2,1H3,(H,33,36)(H,34,35)/t21-,24-,25+/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]-3-methylbenzoic acid?
4-[(2R,4S,6S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-phenyloxan-2-yl]-3-methylbenzoic acid has a molecular weight of 535.54 g/mol, XLogP of 5.82, 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]-3-methylbenzoic acid is sourced from PubChem (CID 146458258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).