N-[(2R,4R)-2-[4-[(3S,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]cyclohexyl]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide

C32H33F5N2O9 — CID 140766926

IUPACN-[(2R,4R)-2-[4-[(3S,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]cyclohexyl]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide
SMILESCC1(C(=O)N[C@@H]2C[C@H](C3CCC(C(=O)N4C[C@H](O)[C@@H](O)C4)CC3)Oc3cc(OC(F)(F)F)ccc32)COc2cc3c(cc21)OC(F)(F)O3
InChIInChI=1S/C32H33F5N2O9/c1-30(14-44-25-11-27-26(9-19(25)30)47-32(36,37)48-27)29(43)38-20-10-23(45-24-8-17(6-7-18(20)24)46-31(33,34)35)15-2-4-16(5-3-15)28(42)39-12-21(40)22(41)13-39/h6-9,11,15-16,20-23,40-41H,2-5,10,12-14H2,1H3,(H,38,43)/t15?,16?,20-,21+,22+,23-,30?/m1/s1
InChIKeyDGDIHVMJNBPXOL-IHOKFGPXSA-N
MW684.61 g/mol
LogP3.94
Rot. Bonds5

About N-[(2R,4R)-2-[4-[(3S,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]cyclohexyl]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide

N-[(2R,4R)-2-[4-[(3S,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]cyclohexyl]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide (PubChem CID 140766926) has the molecular formula C32H33F5N2O9 and a molecular weight of 684.61 g/mol. Its IUPAC name is N-[(2R,4R)-2-[4-[(3S,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]cyclohexyl]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide.

Molecular Properties

Compound NameN-[(2R,4R)-2-[4-[(3S,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]cyclohexyl]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide
PubChem CID140766926
Molecular FormulaC32H33F5N2O9
Molecular Weight684.61 g/mol
Exact Mass684.21
IUPAC NameN-[(2R,4R)-2-[4-[(3S,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]cyclohexyl]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide
SMILESCC1(C(=O)N[C@@H]2C[C@H](C3CCC(C(=O)N4C[C@H](O)[C@@H](O)C4)CC3)Oc3cc(OC(F)(F)F)ccc32)COc2cc3c(cc21)OC(F)(F)O3
InChIInChI=1S/C32H33F5N2O9/c1-30(14-44-25-11-27-26(9-19(25)30)47-32(36,37)48-27)29(43)38-20-10-23(45-24-8-17(6-7-18(20)24)46-31(33,34)35)15-2-4-16(5-3-15)28(42)39-12-21(40)22(41)13-39/h6-9,11,15-16,20-23,40-41H,2-5,10,12-14H2,1H3,(H,38,43)/t15?,16?,20-,21+,22+,23-,30?/m1/s1
InChIKeyDGDIHVMJNBPXOL-IHOKFGPXSA-N
XLogP3.94
TPSA136.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.61
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(2R,4R)-2-[4-[(3S,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]cyclohexyl]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide with MolForge

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Related Compounds

N-[(2R,4R)-2-[4-[ethyl(2-hydroxyethyl)carbamoyl]cyclohexyl]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide
CID 140767026
4-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylic acid
CID 138597022
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
1-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylic acid
CID 138596877
4-[(2R,4R)-4-[[(7S)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid
CID 138596857
methyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate
CID 140767144
methyl 6-[(2R,4R)-7-(difluoromethoxy)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate
CID 140767000
(7R)-2,2-difluoro-N-[(2S,4R)-7-methoxy-2-(6-oxo-1H-pyridazin-3-yl)-3,4-dihydro-2H-chromen-4-yl]-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide
CID 140766986
methyl 4-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-1,2,3,4-tetrahydroquinolin-2-yl]benzoate
CID 140767135
ethyl 4-[(2S,4S)-4-amino-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylate
CID 140766937
methyl 4-[(2R,4R)-4-[(2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl)amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoate
CID 140766861
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 N-[(2R,4R)-2-[4-[(3S,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]cyclohexyl]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide?
The IUPAC name of N-[(2R,4R)-2-[4-[(3S,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]cyclohexyl]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide (CID 140766926) is N-[(2R,4R)-2-[4-[(3S,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]cyclohexyl]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide.
What is the SMILES notation for N-[(2R,4R)-2-[4-[(3S,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]cyclohexyl]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide?
The canonical SMILES for N-[(2R,4R)-2-[4-[(3S,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]cyclohexyl]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide is CC1(C(=O)N[C@@H]2C[C@H](C3CCC(C(=O)N4C[C@H](O)[C@@H](O)C4)CC3)Oc3cc(OC(F)(F)F)ccc32)COc2cc3c(cc21)OC(F)(F)O3.
What is the InChIKey of N-[(2R,4R)-2-[4-[(3S,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]cyclohexyl]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide?
The InChIKey is DGDIHVMJNBPXOL-IHOKFGPXSA-N. The full InChI is InChI=1S/C32H33F5N2O9/c1-30(14-44-25-11-27-26(9-19(25)30)47-32(36,37)48-27)29(43)38-20-10-23(45-24-8-17(6-7-18(20)24)46-31(33,34)35)15-2-4-16(5-3-15)28(42)39-12-21(40)22(41)13-39/h6-9,11,15-16,20-23,40-41H,2-5,10,12-14H2,1H3,(H,38,43)/t15?,16?,20-,21+,22+,23-,30?/m1/s1.
What are the key properties of N-[(2R,4R)-2-[4-[(3S,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]cyclohexyl]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide?
N-[(2R,4R)-2-[4-[(3S,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]cyclohexyl]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide has a molecular weight of 684.61 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R)-2-[4-[(3S,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]cyclohexyl]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide is sourced from PubChem (CID 140766926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).