N-(1-adamantyl)-1-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide

C25H34FN3O — CID 69259773

IUPACN-(1-adamantyl)-1-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide
SMILESCN1CCN(c2ccc(C3(C(=O)NC45CC6CC(CC(C6)C4)C5)CC3)c(F)c2)CC1
InChIInChI=1S/C25H34FN3O/c1-28-6-8-29(9-7-28)20-2-3-21(22(26)13-20)25(4-5-25)23(30)27-24-14-17-10-18(15-24)12-19(11-17)16-24/h2-3,13,17-19H,4-12,14-16H2,1H3,(H,27,30)
InChIKeyBAHXOUVAMAGBGY-UHFFFAOYSA-N
MW411.57 g/mol
LogP3.69
Rot. Bonds4

About N-(1-adamantyl)-1-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide

N-(1-adamantyl)-1-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide (PubChem CID 69259773) has the molecular formula C25H34FN3O and a molecular weight of 411.57 g/mol. Its IUPAC name is N-(1-adamantyl)-1-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-1-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide
PubChem CID69259773
Molecular FormulaC25H34FN3O
Molecular Weight411.57 g/mol
Exact Mass411.27
IUPAC NameN-(1-adamantyl)-1-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide
SMILESCN1CCN(c2ccc(C3(C(=O)NC45CC6CC(CC(C6)C4)C5)CC3)c(F)c2)CC1
InChIInChI=1S/C25H34FN3O/c1-28-6-8-29(9-7-28)20-2-3-21(22(26)13-20)25(4-5-25)23(30)27-24-14-17-10-18(15-24)12-19(11-17)16-24/h2-3,13,17-19H,4-12,14-16H2,1H3,(H,27,30)
InChIKeyBAHXOUVAMAGBGY-UHFFFAOYSA-N
XLogP3.69
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-adamantyl)-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)cyclopropane-1-carboxamide
CID 90502699
1-adamantyl-[7-(4-methylpiperazin-1-yl)-2H-chromen-3-yl]methanone
CID 11538407
1-(4-ethyl-3-fluorophenyl)-4-methylpiperazine
CID 70652464
1-(1-adamantyl)-3-[4-(4-methoxypiperidin-1-yl)phenyl]urea
CID 90595914
1-adamantyl-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
CID 2941646
ethyl 1-[3-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxylate
CID 141095818
(2R)-1-(adamantane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 30933248
3-(1-adamantylcarbamoylamino)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 134016396
1-N,4-N-bis(1-adamantyl)bicyclo[2.2.2]octane-1,4-dicarboxamide
CID 171722423
5-chloro-2-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 26709129
1-(2-fluorophenyl)-N-(4-pyrrolidin-1-ylphenyl)cyclopropane-1-carboxamide
CID 110424930
1-(1-adamantyl)-3-(3,5-difluoro-4-hydroxyphenyl)urea
CID 22932395

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-1-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of N-(1-adamantyl)-1-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide (CID 69259773) is N-(1-adamantyl)-1-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-1-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-(1-adamantyl)-1-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide is CN1CCN(c2ccc(C3(C(=O)NC45CC6CC(CC(C6)C4)C5)CC3)c(F)c2)CC1.
What is the InChIKey of N-(1-adamantyl)-1-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is BAHXOUVAMAGBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O/c1-28-6-8-29(9-7-28)20-2-3-21(22(26)13-20)25(4-5-25)23(30)27-24-14-17-10-18(15-24)12-19(11-17)16-24/h2-3,13,17-19H,4-12,14-16H2,1H3,(H,27,30).
What are the key properties of N-(1-adamantyl)-1-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide?
N-(1-adamantyl)-1-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 411.57 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-1-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 69259773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).