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

C28H26F5NO6 — CID 121301020

IUPAC3-[(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
SMILESO=C(O)C1CCCC([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c3ccc(C(F)(F)F)cc3O2)C1
InChIInChI=1S/C28H26F5NO6/c29-27(30,31)17-4-6-18-19(13-21(38-22(18)12-17)14-2-1-3-15(10-14)24(35)36)34-25(37)26(8-9-26)16-5-7-20-23(11-16)40-28(32,33)39-20/h4-7,11-12,14-15,19,21H,1-3,8-10,13H2,(H,34,37)(H,35,36)/t14?,15?,19-,21-/m1/s1
InChIKeyMVTOWPCDANAKLO-ITYSUYTRSA-N
MW567.51 g/mol
LogP5.96
Rot. Bonds5

About 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

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 (PubChem CID 121301020) has the molecular formula C28H26F5NO6 and a molecular weight of 567.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID121301020
Molecular FormulaC28H26F5NO6
Molecular Weight567.51 g/mol
Exact Mass567.17
IUPAC Name3-[(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
SMILESO=C(O)C1CCCC([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c3ccc(C(F)(F)F)cc3O2)C1
InChIInChI=1S/C28H26F5NO6/c29-27(30,31)17-4-6-18-19(13-21(38-22(18)12-17)14-2-1-3-15(10-14)24(35)36)34-25(37)26(8-9-26)16-5-7-20-23(11-16)40-28(32,33)39-20/h4-7,11-12,14-15,19,21H,1-3,8-10,13H2,(H,34,37)(H,35,36)/t14?,15?,19-,21-/m1/s1
InChIKeyMVTOWPCDANAKLO-ITYSUYTRSA-N
XLogP5.96
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.51
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)C1CCCC([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c3ccc(C(F)(F)F)cc3O2)C1.
What is the InChIKey of 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?
The InChIKey is MVTOWPCDANAKLO-ITYSUYTRSA-N. The full InChI is InChI=1S/C28H26F5NO6/c29-27(30,31)17-4-6-18-19(13-21(38-22(18)12-17)14-2-1-3-15(10-14)24(35)36)34-25(37)26(8-9-26)16-5-7-20-23(11-16)40-28(32,33)39-20/h4-7,11-12,14-15,19,21H,1-3,8-10,13H2,(H,34,37)(H,35,36)/t14?,15?,19-,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 567.51 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121301020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).