N-(1-adamantyl)-4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide

C28H36FN5O — CID 4073840

IUPACN-(1-adamantyl)-4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide
SMILESCc1nc(C)c(Cc2cccc(F)c2)c(N2CCN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)n1
InChIInChI=1S/C28H36FN5O/c1-18-25(14-20-4-3-5-24(29)13-20)26(31-19(2)30-18)33-6-8-34(9-7-33)27(35)32-28-15-21-10-22(16-28)12-23(11-21)17-28/h3-5,13,21-23H,6-12,14-17H2,1-2H3,(H,32,35)
InChIKeyGOXZBOCMROJACS-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.62
Rot. Bonds4

About N-(1-adamantyl)-4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide

N-(1-adamantyl)-4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 4073840) has the molecular formula C28H36FN5O and a molecular weight of 477.63 g/mol. Its IUPAC name is N-(1-adamantyl)-4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID4073840
Molecular FormulaC28H36FN5O
Molecular Weight477.63 g/mol
Exact Mass477.29
IUPAC NameN-(1-adamantyl)-4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide
SMILESCc1nc(C)c(Cc2cccc(F)c2)c(N2CCN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)n1
InChIInChI=1S/C28H36FN5O/c1-18-25(14-20-4-3-5-24(29)13-20)26(31-19(2)30-18)33-6-8-34(9-7-33)27(35)32-28-15-21-10-22(16-28)12-23(11-21)17-28/h3-5,13,21-23H,6-12,14-17H2,1-2H3,(H,32,35)
InChIKeyGOXZBOCMROJACS-UHFFFAOYSA-N
XLogP4.62
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-adamantyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide
CID 4195005
1-adamantyl-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 4051336
3-cyclopentyl-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 3350426
N-(2-ethylphenyl)-4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 42664867
2,2-dichloro-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
CID 1027354
(4-tert-butylphenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 3384471
(4-fluorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 3379291
1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 4642738
[3,5-bis(trifluoromethyl)phenyl]-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 3384473
(2-chlorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1027357
(3,5-dichlorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1027405
[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 4277761

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(1-adamantyl)-4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide (CID 4073840) is N-(1-adamantyl)-4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(1-adamantyl)-4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide is Cc1nc(C)c(Cc2cccc(F)c2)c(N2CCN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)n1.
What is the InChIKey of N-(1-adamantyl)-4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is GOXZBOCMROJACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN5O/c1-18-25(14-20-4-3-5-24(29)13-20)26(31-19(2)30-18)33-6-8-34(9-7-33)27(35)32-28-15-21-10-22(16-28)12-23(11-21)17-28/h3-5,13,21-23H,6-12,14-17H2,1-2H3,(H,32,35).
What are the key properties of N-(1-adamantyl)-4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide?
N-(1-adamantyl)-4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 477.63 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 4073840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).