N-[(2R)-1-(4-acetyl-4-cyclohexylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-6-methylpiperazine-2-carboxamide

C28H41FN4O3 — CID 59877461

IUPACN-[(2R)-1-(4-acetyl-4-cyclohexylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-6-methylpiperazine-2-carboxamide
SMILESCC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)C2CNCC(C)N2)CC1
InChIInChI=1S/C28H41FN4O3/c1-19-17-30-18-25(31-19)26(35)32-24(16-21-8-10-23(29)11-9-21)27(36)33-14-12-28(13-15-33,20(2)34)22-6-4-3-5-7-22/h8-11,19,22,24-25,30-31H,3-7,12-18H2,1-2H3,(H,32,35)/t19?,24-,25?/m1/s1
InChIKeyDFYJUQKVXQUPJE-ISISGCMPSA-N
MW500.66 g/mol
LogP2.58
Rot. Bonds7

About N-[(2R)-1-(4-acetyl-4-cyclohexylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-6-methylpiperazine-2-carboxamide

N-[(2R)-1-(4-acetyl-4-cyclohexylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-6-methylpiperazine-2-carboxamide (PubChem CID 59877461) has the molecular formula C28H41FN4O3 and a molecular weight of 500.66 g/mol. Its IUPAC name is N-[(2R)-1-(4-acetyl-4-cyclohexylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-6-methylpiperazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(4-acetyl-4-cyclohexylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-6-methylpiperazine-2-carboxamide
PubChem CID59877461
Molecular FormulaC28H41FN4O3
Molecular Weight500.66 g/mol
Exact Mass500.32
IUPAC NameN-[(2R)-1-(4-acetyl-4-cyclohexylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-6-methylpiperazine-2-carboxamide
SMILESCC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)C2CNCC(C)N2)CC1
InChIInChI=1S/C28H41FN4O3/c1-19-17-30-18-25(31-19)26(35)32-24(16-21-8-10-23(29)11-9-21)27(36)33-14-12-28(13-15-33,20(2)34)22-6-4-3-5-7-22/h8-11,19,22,24-25,30-31H,3-7,12-18H2,1-2H3,(H,32,35)/t19?,24-,25?/m1/s1
InChIKeyDFYJUQKVXQUPJE-ISISGCMPSA-N
XLogP2.58
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.66
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-1-[4-[butyl(methyl)carbamoyl]-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-6-methylpiperazine-2-carboxamide
CID 142087563
(2S)-N-[(2R)-1-[4-cyclohexyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]piperazine-2-carboxamide
CID 10188169
(2S,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-cyclopropylpiperazine-2-carboxamide;dihydrochloride
CID 45263244
(2R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;dihydrochloride
CID 90664642
ethyl 4-cyclohexyl-1-[(2R)-3-(4-fluorophenyl)-2-[[(2R)-4-methylpiperazine-2-carbonyl]amino]propanoyl]piperidine-4-carboxylate
CID 10186772
ethyl 4-cyclohexyl-1-[(2R)-2-[[(2S)-4-ethylpiperazine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate
CID 10143768
N-[1-(4-acetyl-4-cyclohexylpiperidin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,4-dimethylpiperazine-2-carboxamide
CID 23388644
ethyl 4-cyclohexyl-1-[(2R)-2-[[(2S)-4-(2-ethoxy-2-oxoethyl)piperazine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate
CID 10121512
N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-propan-2-yl-1,4-diazabicyclo[2.2.2]octane-2-carboxamide
CID 10211053
(2S)-4-(2-aminopropanoyl)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]piperazine-2-carboxamide
CID 10211121
(1S,4R,6R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-azabicyclo[2.2.2]octane-6-carboxamide
CID 71452720
CID 142117260
CID 142117260

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(4-acetyl-4-cyclohexylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-6-methylpiperazine-2-carboxamide?
The IUPAC name of N-[(2R)-1-(4-acetyl-4-cyclohexylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-6-methylpiperazine-2-carboxamide (CID 59877461) is N-[(2R)-1-(4-acetyl-4-cyclohexylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-6-methylpiperazine-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-(4-acetyl-4-cyclohexylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-6-methylpiperazine-2-carboxamide?
The canonical SMILES for N-[(2R)-1-(4-acetyl-4-cyclohexylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-6-methylpiperazine-2-carboxamide is CC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)C2CNCC(C)N2)CC1.
What is the InChIKey of N-[(2R)-1-(4-acetyl-4-cyclohexylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-6-methylpiperazine-2-carboxamide?
The InChIKey is DFYJUQKVXQUPJE-ISISGCMPSA-N. The full InChI is InChI=1S/C28H41FN4O3/c1-19-17-30-18-25(31-19)26(35)32-24(16-21-8-10-23(29)11-9-21)27(36)33-14-12-28(13-15-33,20(2)34)22-6-4-3-5-7-22/h8-11,19,22,24-25,30-31H,3-7,12-18H2,1-2H3,(H,32,35)/t19?,24-,25?/m1/s1.
What are the key properties of N-[(2R)-1-(4-acetyl-4-cyclohexylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-6-methylpiperazine-2-carboxamide?
N-[(2R)-1-(4-acetyl-4-cyclohexylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-6-methylpiperazine-2-carboxamide has a molecular weight of 500.66 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(4-acetyl-4-cyclohexylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-6-methylpiperazine-2-carboxamide is sourced from PubChem (CID 59877461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).