N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-4,4-difluoro-2,2-dimethylcyclohexane-1-carboxamide

C19H25F2NO5 — CID 166373622

IUPACN-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-4,4-difluoro-2,2-dimethylcyclohexane-1-carboxamide
SMILESCC1(C)CC(F)(F)CCC1C(=O)NCC(O)COc1ccc2c(c1)OCO2
InChIInChI=1S/C19H25F2NO5/c1-18(2)10-19(20,21)6-5-14(18)17(24)22-8-12(23)9-25-13-3-4-15-16(7-13)27-11-26-15/h3-4,7,12,14,23H,5-6,8-11H2,1-2H3,(H,22,24)
InChIKeyYTSDYLBIFSKQSF-UHFFFAOYSA-N
MW385.41 g/mol
LogP2.73
Rot. Bonds6

About N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-4,4-difluoro-2,2-dimethylcyclohexane-1-carboxamide

N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-4,4-difluoro-2,2-dimethylcyclohexane-1-carboxamide (PubChem CID 166373622) has the molecular formula C19H25F2NO5 and a molecular weight of 385.41 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-4,4-difluoro-2,2-dimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-4,4-difluoro-2,2-dimethylcyclohexane-1-carboxamide
PubChem CID166373622
Molecular FormulaC19H25F2NO5
Molecular Weight385.41 g/mol
Exact Mass385.17
IUPAC NameN-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-4,4-difluoro-2,2-dimethylcyclohexane-1-carboxamide
SMILESCC1(C)CC(F)(F)CCC1C(=O)NCC(O)COc1ccc2c(c1)OCO2
InChIInChI=1S/C19H25F2NO5/c1-18(2)10-19(20,21)6-5-14(18)17(24)22-8-12(23)9-25-13-3-4-15-16(7-13)27-11-26-15/h3-4,7,12,14,23H,5-6,8-11H2,1-2H3,(H,22,24)
InChIKeyYTSDYLBIFSKQSF-UHFFFAOYSA-N
XLogP2.73
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-4,4-difluoro-2,2-dimethylcyclohexane-1-carboxamide with MolForge

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Related Compounds

N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119305067
N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-4-methoxypiperidine-4-carboxamide;hydrochloride
CID 119751814
N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119751804
N-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chlorobenzamide
CID 94799470
(2R)-1-(1,3-benzodioxol-5-yloxy)butan-2-ol
CID 164702589
4-[[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122025005
4-amino-N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]butanamide
CID 119305084
N-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(4-chlorophenyl)acetamide
CID 52505208
N-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]pyridine-4-carboxamide
CID 94796566
(2R)-N-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-phenylmethoxypropanamide
CID 52528634
2-amino-N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-methylpentanamide
CID 119751829
(2R)-1-(1,3-benzodioxol-5-yloxy)-4-methylpentan-2-ol
CID 164702579

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-4,4-difluoro-2,2-dimethylcyclohexane-1-carboxamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-4,4-difluoro-2,2-dimethylcyclohexane-1-carboxamide (CID 166373622) is N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-4,4-difluoro-2,2-dimethylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-4,4-difluoro-2,2-dimethylcyclohexane-1-carboxamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-4,4-difluoro-2,2-dimethylcyclohexane-1-carboxamide is CC1(C)CC(F)(F)CCC1C(=O)NCC(O)COc1ccc2c(c1)OCO2.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-4,4-difluoro-2,2-dimethylcyclohexane-1-carboxamide?
The InChIKey is YTSDYLBIFSKQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2NO5/c1-18(2)10-19(20,21)6-5-14(18)17(24)22-8-12(23)9-25-13-3-4-15-16(7-13)27-11-26-15/h3-4,7,12,14,23H,5-6,8-11H2,1-2H3,(H,22,24).
What are the key properties of N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-4,4-difluoro-2,2-dimethylcyclohexane-1-carboxamide?
N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-4,4-difluoro-2,2-dimethylcyclohexane-1-carboxamide has a molecular weight of 385.41 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-4,4-difluoro-2,2-dimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 166373622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).