4-[(2R,4R)-4-[[(7R)-2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl]amino]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylic acid

C29H28F5NO7 — CID 138597116

IUPAC4-[(2R,4R)-4-[[(7R)-2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl]amino]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylic acid
SMILESC[C@@]1(C(=O)N[C@@H]2C[C@H](C3CCC(C(=O)O)CC3)Oc3cc(OC(F)(F)F)ccc32)CCc2cc3c(cc21)OC(F)(F)O3
InChIInChI=1S/C29H28F5NO7/c1-27(9-8-16-10-23-24(12-19(16)27)42-29(33,34)41-23)26(38)35-20-13-21(14-2-4-15(5-3-14)25(36)37)39-22-11-17(6-7-18(20)22)40-28(30,31)32/h6-7,10-12,14-15,20-21H,2-5,8-9,13H2,1H3,(H,35,38)(H,36,37)/t14?,15?,20-,21-,27-/m1/s1
InChIKeyMNSCITNYGXTMKY-GOBDAWFFSA-N
MW597.53 g/mol
LogP6.01
Rot. Bonds5

About 4-[(2R,4R)-4-[[(7R)-2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl]amino]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylic acid

4-[(2R,4R)-4-[[(7R)-2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl]amino]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 138597116) has the molecular formula C29H28F5NO7 and a molecular weight of 597.53 g/mol. Its IUPAC name is 4-[(2R,4R)-4-[[(7R)-2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl]amino]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2R,4R)-4-[[(7R)-2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl]amino]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylic acid
PubChem CID138597116
Molecular FormulaC29H28F5NO7
Molecular Weight597.53 g/mol
Exact Mass597.18
IUPAC Name4-[(2R,4R)-4-[[(7R)-2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl]amino]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylic acid
SMILESC[C@@]1(C(=O)N[C@@H]2C[C@H](C3CCC(C(=O)O)CC3)Oc3cc(OC(F)(F)F)ccc32)CCc2cc3c(cc21)OC(F)(F)O3
InChIInChI=1S/C29H28F5NO7/c1-27(9-8-16-10-23-24(12-19(16)27)42-29(33,34)41-23)26(38)35-20-13-21(14-2-4-15(5-3-14)25(36)37)39-22-11-17(6-7-18(20)22)40-28(30,31)32/h6-7,10-12,14-15,20-21H,2-5,8-9,13H2,1H3,(H,35,38)(H,36,37)/t14?,15?,20-,21-,27-/m1/s1
InChIKeyMNSCITNYGXTMKY-GOBDAWFFSA-N
XLogP6.01
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.53
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(2R,4R)-4-[[(7R)-2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl]amino]-7-(trifluoromethoxy)-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 4-[(2R,4R)-4-[[(7R)-2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl]amino]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2R,4R)-4-[[(7R)-2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl]amino]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylic acid (CID 138597116) is 4-[(2R,4R)-4-[[(7R)-2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl]amino]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2R,4R)-4-[[(7R)-2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl]amino]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2R,4R)-4-[[(7R)-2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl]amino]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylic acid is C[C@@]1(C(=O)N[C@@H]2C[C@H](C3CCC(C(=O)O)CC3)Oc3cc(OC(F)(F)F)ccc32)CCc2cc3c(cc21)OC(F)(F)O3.
What is the InChIKey of 4-[(2R,4R)-4-[[(7R)-2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl]amino]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is MNSCITNYGXTMKY-GOBDAWFFSA-N. The full InChI is InChI=1S/C29H28F5NO7/c1-27(9-8-16-10-23-24(12-19(16)27)42-29(33,34)41-23)26(38)35-20-13-21(14-2-4-15(5-3-14)25(36)37)39-22-11-17(6-7-18(20)22)40-28(30,31)32/h6-7,10-12,14-15,20-21H,2-5,8-9,13H2,1H3,(H,35,38)(H,36,37)/t14?,15?,20-,21-,27-/m1/s1.
What are the key properties of 4-[(2R,4R)-4-[[(7R)-2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl]amino]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylic acid?
4-[(2R,4R)-4-[[(7R)-2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl]amino]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 597.53 g/mol, XLogP of 6.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4R)-4-[[(7R)-2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl]amino]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138597116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).