3-[3-(1-adamantylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)naphthalene-2-carboxamide

C30H33FN2O3 — CID 72705337

IUPAC3-[3-(1-adamantylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)naphthalene-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1cc2ccccc2cc1OCC(O)CNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H33FN2O3/c31-24-5-7-25(8-6-24)33-29(35)27-12-22-3-1-2-4-23(22)13-28(27)36-18-26(34)17-32-30-14-19-9-20(15-30)11-21(10-19)16-30/h1-8,12-13,19-21,26,32,34H,9-11,14-18H2,(H,33,35)
InChIKeySZIJFAPPCJYRCW-UHFFFAOYSA-N
MW488.60 g/mol
LogP5.53
Rot. Bonds8

About 3-[3-(1-adamantylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)naphthalene-2-carboxamide

3-[3-(1-adamantylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)naphthalene-2-carboxamide (PubChem CID 72705337) has the molecular formula C30H33FN2O3 and a molecular weight of 488.60 g/mol. Its IUPAC name is 3-[3-(1-adamantylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)naphthalene-2-carboxamide.

Molecular Properties

Compound Name3-[3-(1-adamantylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)naphthalene-2-carboxamide
PubChem CID72705337
Molecular FormulaC30H33FN2O3
Molecular Weight488.60 g/mol
Exact Mass488.25
IUPAC Name3-[3-(1-adamantylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)naphthalene-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1cc2ccccc2cc1OCC(O)CNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H33FN2O3/c31-24-5-7-25(8-6-24)33-29(35)27-12-22-3-1-2-4-23(22)13-28(27)36-18-26(34)17-32-30-14-19-9-20(15-30)11-21(10-19)16-30/h1-8,12-13,19-21,26,32,34H,9-11,14-18H2,(H,33,35)
InChIKeySZIJFAPPCJYRCW-UHFFFAOYSA-N
XLogP5.53
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(1-adamantylmethylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)benzamide
CID 72704374
2-[5-(1-adamantyl)-2-hydroxypentoxy]-N-(4-fluorophenyl)benzamide
CID 140750916
1-(1-adamantylamino)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol
CID 132585840
1-(1-adamantylamino)-3-(3-methoxyphenoxy)propan-2-ol
CID 132585829
ethyl 4-[(2S)-3-(1-adamantylamino)-2-hydroxypropoxy]benzoate
CID 41249551
3-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-N-phenylnaphthalene-2-carboxamide
CID 22264362
N-[2-[(4-fluorophenyl)carbamoyl]phenyl]adamantane-1-carboxamide
CID 4919442
N-(4-fluorophenyl)-3-methylnaphthalene-2-carboxamide
CID 91032994
[2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl] adamantane-1-carboxylate
CID 2827380
N-[4-[(2S)-2-hydroxybutoxy]phenyl]-2-methoxybenzamide
CID 119051375
2-[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropoxy]-5-bromo-N-(4-fluorophenyl)benzamide
CID 72705340
(2R)-1-(1-adamantylamino)-3-[(2-chlorophenyl)methoxy]propan-2-ol
CID 7984944

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-adamantylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)naphthalene-2-carboxamide?
The IUPAC name of 3-[3-(1-adamantylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)naphthalene-2-carboxamide (CID 72705337) is 3-[3-(1-adamantylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)naphthalene-2-carboxamide.
What is the SMILES notation for 3-[3-(1-adamantylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)naphthalene-2-carboxamide?
The canonical SMILES for 3-[3-(1-adamantylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)naphthalene-2-carboxamide is O=C(Nc1ccc(F)cc1)c1cc2ccccc2cc1OCC(O)CNC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[3-(1-adamantylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)naphthalene-2-carboxamide?
The InChIKey is SZIJFAPPCJYRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN2O3/c31-24-5-7-25(8-6-24)33-29(35)27-12-22-3-1-2-4-23(22)13-28(27)36-18-26(34)17-32-30-14-19-9-20(15-30)11-21(10-19)16-30/h1-8,12-13,19-21,26,32,34H,9-11,14-18H2,(H,33,35).
What are the key properties of 3-[3-(1-adamantylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)naphthalene-2-carboxamide?
3-[3-(1-adamantylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)naphthalene-2-carboxamide has a molecular weight of 488.60 g/mol, XLogP of 5.53, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-adamantylamino)-2-hydroxypropoxy]-N-(4-fluorophenyl)naphthalene-2-carboxamide is sourced from PubChem (CID 72705337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).