4,4-difluoro-1-[(2-methoxydibenzofuran-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid

C21H20F2N2O5 — CID 167793239

IUPAC4,4-difluoro-1-[(2-methoxydibenzofuran-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCOc1cc2c(cc1NC(=O)NC1(C(=O)O)CCC(F)(F)CC1)oc1ccccc12
InChIInChI=1S/C21H20F2N2O5/c1-29-17-10-13-12-4-2-3-5-15(12)30-16(13)11-14(17)24-19(28)25-20(18(26)27)6-8-21(22,23)9-7-20/h2-5,10-11H,6-9H2,1H3,(H,26,27)(H2,24,25,28)
InChIKeyBMOQCAFXJHWGPH-UHFFFAOYSA-N
MW418.40 g/mol
LogP4.75
Rot. Bonds4

About 4,4-difluoro-1-[(2-methoxydibenzofuran-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid

4,4-difluoro-1-[(2-methoxydibenzofuran-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 167793239) has the molecular formula C21H20F2N2O5 and a molecular weight of 418.40 g/mol. Its IUPAC name is 4,4-difluoro-1-[(2-methoxydibenzofuran-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4,4-difluoro-1-[(2-methoxydibenzofuran-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID167793239
Molecular FormulaC21H20F2N2O5
Molecular Weight418.40 g/mol
Exact Mass418.13
IUPAC Name4,4-difluoro-1-[(2-methoxydibenzofuran-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCOc1cc2c(cc1NC(=O)NC1(C(=O)O)CCC(F)(F)CC1)oc1ccccc12
InChIInChI=1S/C21H20F2N2O5/c1-29-17-10-13-12-4-2-3-5-15(12)30-16(13)11-14(17)24-19(28)25-20(18(26)27)6-8-21(22,23)9-7-20/h2-5,10-11H,6-9H2,1H3,(H,26,27)(H2,24,25,28)
InChIKeyBMOQCAFXJHWGPH-UHFFFAOYSA-N
XLogP4.75
TPSA100.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methoxydibenzofuran-3-yl)-1-phenylcyclopropane-1-carboxamide
CID 9098188
1-ethyl-3-(2-methoxydibenzofuran-3-yl)urea
CID 86976519
(2S)-2-(2-fluorophenyl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 7484407
N-(2-methoxydibenzofuran-3-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119674201
1-(2-methoxydibenzofuran-3-yl)-3-[[4-(methoxymethyl)phenyl]methyl]urea
CID 55696455
(1S)-2,2-dichloro-N-(2-methoxydibenzofuran-3-yl)-1-methylcyclopropane-1-carboxamide
CID 2225841
(2R)-2-(azepan-1-ium-1-yl)-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 2462122
(2S)-2-(benzylamino)-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 2317955
(2S)-2-(2-fluorophenoxy)-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 7815222
1-(2-hydroxy-1-phenylethyl)-3-(2-methoxydibenzofuran-3-yl)urea
CID 72686859
2-(benzylamino)-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 4780757
3-[[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid
CID 122120326

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-[(2-methoxydibenzofuran-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4,4-difluoro-1-[(2-methoxydibenzofuran-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid (CID 167793239) is 4,4-difluoro-1-[(2-methoxydibenzofuran-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4,4-difluoro-1-[(2-methoxydibenzofuran-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4,4-difluoro-1-[(2-methoxydibenzofuran-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid is COc1cc2c(cc1NC(=O)NC1(C(=O)O)CCC(F)(F)CC1)oc1ccccc12.
What is the InChIKey of 4,4-difluoro-1-[(2-methoxydibenzofuran-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is BMOQCAFXJHWGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O5/c1-29-17-10-13-12-4-2-3-5-15(12)30-16(13)11-14(17)24-19(28)25-20(18(26)27)6-8-21(22,23)9-7-20/h2-5,10-11H,6-9H2,1H3,(H,26,27)(H2,24,25,28).
What are the key properties of 4,4-difluoro-1-[(2-methoxydibenzofuran-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
4,4-difluoro-1-[(2-methoxydibenzofuran-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 418.40 g/mol, XLogP of 4.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-[(2-methoxydibenzofuran-3-yl)carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 167793239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).