(3S)-N-[(1R)-1-(1-adamantyl)ethyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanamide

C28H40FN3O2 — CID 41242861

IUPAC(3S)-N-[(1R)-1-(1-adamantyl)ethyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanamide
SMILESC[C@@H](CC(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2)CC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C28H40FN3O2/c1-19(12-27(34)32-9-7-31(8-10-32)25-5-3-24(29)4-6-25)11-26(33)30-20(2)28-16-21-13-22(17-28)15-23(14-21)18-28/h3-6,19-23H,7-18H2,1-2H3,(H,30,33)/t19-,20+,21?,22?,23?,28?/m0/s1
InChIKeyIDZFNVADTOHECX-MMXIYFOMSA-N
MW469.65 g/mol
LogP4.61
Rot. Bonds7

About (3S)-N-[(1R)-1-(1-adamantyl)ethyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanamide

(3S)-N-[(1R)-1-(1-adamantyl)ethyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanamide (PubChem CID 41242861) has the molecular formula C28H40FN3O2 and a molecular weight of 469.65 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-(1-adamantyl)ethyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanamide.

Molecular Properties

Compound Name(3S)-N-[(1R)-1-(1-adamantyl)ethyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanamide
PubChem CID41242861
Molecular FormulaC28H40FN3O2
Molecular Weight469.65 g/mol
Exact Mass469.31
IUPAC Name(3S)-N-[(1R)-1-(1-adamantyl)ethyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanamide
SMILESC[C@@H](CC(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2)CC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C28H40FN3O2/c1-19(12-27(34)32-9-7-31(8-10-32)25-5-3-24(29)4-6-25)11-26(33)30-20(2)28-16-21-13-22(17-28)15-23(14-21)18-28/h3-6,19-23H,7-18H2,1-2H3,(H,30,33)/t19-,20+,21?,22?,23?,28?/m0/s1
InChIKeyIDZFNVADTOHECX-MMXIYFOMSA-N
XLogP4.61
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.65
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4-dimethoxyphenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanamide
CID 4026039
N-[1-(1-adamantyl)ethyl]-2-oxo-2-(4-phenylpiperazin-1-yl)acetamide
CID 108509196
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767174
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016
N-[(1S)-1-(1-adamantyl)ethyl]-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7421019
N-[1-(1-adamantyl)ethyl]-2-(3-fluorophenyl)acetamide
CID 18076207
ethane;1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(2-methylhydrazinyl)ethanone
CID 142843333
3-amino-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]butanamide;dihydrochloride
CID 119858817
3-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 64685927
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]urea
CID 9081569
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-methylthiophene-2-carboxamide
CID 18107439
N-[(1S)-1-(1-adamantyl)ethyl]-4-(3-chlorophenyl)piperazine-1-carbothioamide
CID 7319831

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-(1-adamantyl)ethyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanamide?
The IUPAC name of (3S)-N-[(1R)-1-(1-adamantyl)ethyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanamide (CID 41242861) is (3S)-N-[(1R)-1-(1-adamantyl)ethyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanamide.
What is the SMILES notation for (3S)-N-[(1R)-1-(1-adamantyl)ethyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanamide?
The canonical SMILES for (3S)-N-[(1R)-1-(1-adamantyl)ethyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanamide is C[C@@H](CC(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2)CC(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (3S)-N-[(1R)-1-(1-adamantyl)ethyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanamide?
The InChIKey is IDZFNVADTOHECX-MMXIYFOMSA-N. The full InChI is InChI=1S/C28H40FN3O2/c1-19(12-27(34)32-9-7-31(8-10-32)25-5-3-24(29)4-6-25)11-26(33)30-20(2)28-16-21-13-22(17-28)15-23(14-21)18-28/h3-6,19-23H,7-18H2,1-2H3,(H,30,33)/t19-,20+,21?,22?,23?,28?/m0/s1.
What are the key properties of (3S)-N-[(1R)-1-(1-adamantyl)ethyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanamide?
(3S)-N-[(1R)-1-(1-adamantyl)ethyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanamide has a molecular weight of 469.65 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-1-(1-adamantyl)ethyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanamide is sourced from PubChem (CID 41242861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).