N-[3-(adamantane-1-carbonylamino)-5-fluorocyclohexyl]adamantane-1-carboxamide

C28H41FN2O2 — CID 171722471

IUPACN-[3-(adamantane-1-carbonylamino)-5-fluorocyclohexyl]adamantane-1-carboxamide
SMILESO=C(NC1CC(F)CC(NC(=O)C23CC4CC(CC(C4)C2)C3)C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H41FN2O2/c29-22-7-23(30-25(32)27-10-16-1-17(11-27)3-18(2-16)12-27)9-24(8-22)31-26(33)28-13-19-4-20(14-28)6-21(5-19)15-28/h16-24H,1-15H2,(H,30,32)(H,31,33)
InChIKeyDOXXSXOZKOWYHU-UHFFFAOYSA-N
MW456.65 g/mol
LogP4.91
Rot. Bonds4

About N-[3-(adamantane-1-carbonylamino)-5-fluorocyclohexyl]adamantane-1-carboxamide

N-[3-(adamantane-1-carbonylamino)-5-fluorocyclohexyl]adamantane-1-carboxamide (PubChem CID 171722471) has the molecular formula C28H41FN2O2 and a molecular weight of 456.65 g/mol. Its IUPAC name is N-[3-(adamantane-1-carbonylamino)-5-fluorocyclohexyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(adamantane-1-carbonylamino)-5-fluorocyclohexyl]adamantane-1-carboxamide
PubChem CID171722471
Molecular FormulaC28H41FN2O2
Molecular Weight456.65 g/mol
Exact Mass456.32
IUPAC NameN-[3-(adamantane-1-carbonylamino)-5-fluorocyclohexyl]adamantane-1-carboxamide
SMILESO=C(NC1CC(F)CC(NC(=O)C23CC4CC(CC(C4)C2)C3)C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H41FN2O2/c29-22-7-23(30-25(32)27-10-16-1-17(11-27)3-18(2-16)12-27)9-24(8-22)31-26(33)28-13-19-4-20(14-28)6-21(5-19)15-28/h16-24H,1-15H2,(H,30,32)(H,31,33)
InChIKeyDOXXSXOZKOWYHU-UHFFFAOYSA-N
XLogP4.91
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.65
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-(adamantane-1-carbonylamino)-5-(1-adamantyl)cyclohexyl]adamantane-1-carboxamide
CID 171722197
N-[(1R,3R)-3-methylcyclohexyl]adamantane-1-carboxamide
CID 94043121
cis-(1S,3R)-3-(adamantane-1-carbonylamino)cyclopentane-1-carboxylic acid
CID 120677052
N-[(3S)-5-oxopyrrolidin-3-yl]adamantane-1-carboxamide
CID 95984977
N-[4-(adamantane-1-carbonylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]adamantane-1-carboxamide
CID 171722406
4-(adamantane-1-carbonylamino)-N-cyclohexylpiperidine-1-carboxamide
CID 3218392
N-[(1S,5S)-9-butyl-9-azabicyclo[3.3.1]nonan-3-yl]adamantane-1-carboxamide
CID 7403502
N-cyclohexyl-4-(methylamino)adamantane-1-carboxamide
CID 144523078
4-(adamantane-1-carbonylamino)cyclopent-2-ene-1-carboxylic acid
CID 79192975
N-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]adamantane-1-carboxamide
CID 18106489
4-[4-(adamantane-1-carbonylamino)piperidin-1-yl]benzoic acid
CID 57475024
N-(3-hydroxycyclobutyl)-3,5-dimethyladamantane-1-carboxamide
CID 79998220

Frequently Asked Questions

What is the IUPAC name of N-[3-(adamantane-1-carbonylamino)-5-fluorocyclohexyl]adamantane-1-carboxamide?
The IUPAC name of N-[3-(adamantane-1-carbonylamino)-5-fluorocyclohexyl]adamantane-1-carboxamide (CID 171722471) is N-[3-(adamantane-1-carbonylamino)-5-fluorocyclohexyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-(adamantane-1-carbonylamino)-5-fluorocyclohexyl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-(adamantane-1-carbonylamino)-5-fluorocyclohexyl]adamantane-1-carboxamide is O=C(NC1CC(F)CC(NC(=O)C23CC4CC(CC(C4)C2)C3)C1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[3-(adamantane-1-carbonylamino)-5-fluorocyclohexyl]adamantane-1-carboxamide?
The InChIKey is DOXXSXOZKOWYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41FN2O2/c29-22-7-23(30-25(32)27-10-16-1-17(11-27)3-18(2-16)12-27)9-24(8-22)31-26(33)28-13-19-4-20(14-28)6-21(5-19)15-28/h16-24H,1-15H2,(H,30,32)(H,31,33).
What are the key properties of N-[3-(adamantane-1-carbonylamino)-5-fluorocyclohexyl]adamantane-1-carboxamide?
N-[3-(adamantane-1-carbonylamino)-5-fluorocyclohexyl]adamantane-1-carboxamide has a molecular weight of 456.65 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(adamantane-1-carbonylamino)-5-fluorocyclohexyl]adamantane-1-carboxamide is sourced from PubChem (CID 171722471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).