N-[4-(aminomethyl)cyclohexyl]-6-(3,3-difluoropropyl)-3-phenyladamantane-1-carboxamide

C27H38F2N2O — CID 175630052

IUPACN-[4-(aminomethyl)cyclohexyl]-6-(3,3-difluoropropyl)-3-phenyladamantane-1-carboxamide
SMILESNCC1CCC(NC(=O)C23CC4CC(c5ccccc5)(CC(C2)C4CCC(F)F)C3)CC1
InChIInChI=1S/C27H38F2N2O/c28-24(29)11-10-23-19-12-26(21-4-2-1-3-5-21)13-20(23)15-27(14-19,17-26)25(32)31-22-8-6-18(16-30)7-9-22/h1-5,18-20,22-24H,6-17,30H2,(H,31,32)
InChIKeyLRWYKFUUMYWVGD-UHFFFAOYSA-N
MW444.61 g/mol
LogP5.43
Rot. Bonds7

About N-[4-(aminomethyl)cyclohexyl]-6-(3,3-difluoropropyl)-3-phenyladamantane-1-carboxamide

N-[4-(aminomethyl)cyclohexyl]-6-(3,3-difluoropropyl)-3-phenyladamantane-1-carboxamide (PubChem CID 175630052) has the molecular formula C27H38F2N2O and a molecular weight of 444.61 g/mol. Its IUPAC name is N-[4-(aminomethyl)cyclohexyl]-6-(3,3-difluoropropyl)-3-phenyladamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)cyclohexyl]-6-(3,3-difluoropropyl)-3-phenyladamantane-1-carboxamide
PubChem CID175630052
Molecular FormulaC27H38F2N2O
Molecular Weight444.61 g/mol
Exact Mass444.30
IUPAC NameN-[4-(aminomethyl)cyclohexyl]-6-(3,3-difluoropropyl)-3-phenyladamantane-1-carboxamide
SMILESNCC1CCC(NC(=O)C23CC4CC(c5ccccc5)(CC(C2)C4CCC(F)F)C3)CC1
InChIInChI=1S/C27H38F2N2O/c28-24(29)11-10-23-19-12-26(21-4-2-1-3-5-21)13-20(23)15-27(14-19,17-26)25(32)31-22-8-6-18(16-30)7-9-22/h1-5,18-20,22-24H,6-17,30H2,(H,31,32)
InChIKeyLRWYKFUUMYWVGD-UHFFFAOYSA-N
XLogP5.43
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.61
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-(aminomethyl)cyclohexyl]-6-benzyl-3-phenyladamantane-1-carboxamide
CID 162525714
N-[4-(aminomethyl)cyclohexyl]-6-[(ethoxyamino)methyl]-3-phenyladamantane-1-carboxamide
CID 175633191
(7R)-N-(4-aminocyclohexyl)-6-ethyl-3-phenyladamantane-1-carboxamide
CID 162754679
N-(4-aminocyclohexyl)-6-(2-methoxyethyl)-3-phenyladamantane-1-carboxamide
CID 175633706
N-[4-(aminomethyl)cyclohexyl]-6-(chloromethyl)-3-phenyladamantane-1-carbothioamide
CID 162525268
N-[4-(aminomethyl)cyclohexyl]-6-(cyclopropylmethylidene)-3-phenyladamantane-1-carboxamide
CID 175627195
N-[4-(aminomethyl)cyclohexyl]-5-ethyl-7-phenyladamantane-2-carboxamide
CID 162525661
N-[4-(aminomethyl)cyclohexyl]-6-cyclopropyloxy-3-phenyladamantane-1-carbothioamide
CID 171762359
N-[[4-(aminomethyl)cyclohexyl]methylidene]-6-(chloromethyl)-3-phenyladamantane-1-carboxamide
CID 162754618
N-[4-(aminomethyl)cyclohexyl]-3-phenyladamantane-1-carbothioamide
CID 175628303
N-[4-(aminomethyl)cyclohexyl]-3,7,7-trimethyl-1-phenylbicyclo[3.3.1]nonane-3-carboxamide
CID 142519882
N-(4-aminocyclohexyl)-6-(3-chloropropyl)-3-phenyladamantane-1-carbothioamide
CID 171762346

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)cyclohexyl]-6-(3,3-difluoropropyl)-3-phenyladamantane-1-carboxamide?
The IUPAC name of N-[4-(aminomethyl)cyclohexyl]-6-(3,3-difluoropropyl)-3-phenyladamantane-1-carboxamide (CID 175630052) is N-[4-(aminomethyl)cyclohexyl]-6-(3,3-difluoropropyl)-3-phenyladamantane-1-carboxamide.
What is the SMILES notation for N-[4-(aminomethyl)cyclohexyl]-6-(3,3-difluoropropyl)-3-phenyladamantane-1-carboxamide?
The canonical SMILES for N-[4-(aminomethyl)cyclohexyl]-6-(3,3-difluoropropyl)-3-phenyladamantane-1-carboxamide is NCC1CCC(NC(=O)C23CC4CC(c5ccccc5)(CC(C2)C4CCC(F)F)C3)CC1.
What is the InChIKey of N-[4-(aminomethyl)cyclohexyl]-6-(3,3-difluoropropyl)-3-phenyladamantane-1-carboxamide?
The InChIKey is LRWYKFUUMYWVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F2N2O/c28-24(29)11-10-23-19-12-26(21-4-2-1-3-5-21)13-20(23)15-27(14-19,17-26)25(32)31-22-8-6-18(16-30)7-9-22/h1-5,18-20,22-24H,6-17,30H2,(H,31,32).
What are the key properties of N-[4-(aminomethyl)cyclohexyl]-6-(3,3-difluoropropyl)-3-phenyladamantane-1-carboxamide?
N-[4-(aminomethyl)cyclohexyl]-6-(3,3-difluoropropyl)-3-phenyladamantane-1-carboxamide has a molecular weight of 444.61 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)cyclohexyl]-6-(3,3-difluoropropyl)-3-phenyladamantane-1-carboxamide is sourced from PubChem (CID 175630052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).