ethyl 4-cyclohexyl-1-[(2R)-2-[[(2S)-4-ethylpiperazine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate

C30H45FN4O4 — CID 10143768

IUPACethyl 4-cyclohexyl-1-[(2R)-2-[[(2S)-4-ethylpiperazine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2CN(CC)CCN2)CC1
InChIInChI=1S/C30H45FN4O4/c1-3-34-19-16-32-26(21-34)27(36)33-25(20-22-10-12-24(31)13-11-22)28(37)35-17-14-30(15-18-35,29(38)39-4-2)23-8-6-5-7-9-23/h10-13,23,25-26,32H,3-9,14-21H2,1-2H3,(H,33,36)/t25-,26+/m1/s1
InChIKeyDLTKUPVBJIELLV-FTJBHMTQSA-N
MW544.71 g/mol
LogP2.90
Rot. Bonds9

About ethyl 4-cyclohexyl-1-[(2R)-2-[[(2S)-4-ethylpiperazine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate

ethyl 4-cyclohexyl-1-[(2R)-2-[[(2S)-4-ethylpiperazine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate (PubChem CID 10143768) has the molecular formula C30H45FN4O4 and a molecular weight of 544.71 g/mol. Its IUPAC name is ethyl 4-cyclohexyl-1-[(2R)-2-[[(2S)-4-ethylpiperazine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyclohexyl-1-[(2R)-2-[[(2S)-4-ethylpiperazine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate
PubChem CID10143768
Molecular FormulaC30H45FN4O4
Molecular Weight544.71 g/mol
Exact Mass544.34
IUPAC Nameethyl 4-cyclohexyl-1-[(2R)-2-[[(2S)-4-ethylpiperazine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2CN(CC)CCN2)CC1
InChIInChI=1S/C30H45FN4O4/c1-3-34-19-16-32-26(21-34)27(36)33-25(20-22-10-12-24(31)13-11-22)28(37)35-17-14-30(15-18-35,29(38)39-4-2)23-8-6-5-7-9-23/h10-13,23,25-26,32H,3-9,14-21H2,1-2H3,(H,33,36)/t25-,26+/m1/s1
InChIKeyDLTKUPVBJIELLV-FTJBHMTQSA-N
XLogP2.90
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.71
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-cyclohexyl-1-[(2R)-2-[[(2S)-4-ethylpiperazine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
ethyl 4-cyclohexyl-1-[(2R)-3-(4-fluorophenyl)-2-[[(2R)-4-methylpiperazine-2-carbonyl]amino]propanoyl]piperidine-4-carboxylate
CID 10186772
(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
(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
(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
N-[(2R)-1-(4-acetyl-4-cyclohexylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]-6-methylpiperazine-2-carboxamide
CID 59877461
(2R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide
CID 10120800
(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
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
N-[(2R)-1-[4-[butyl(methyl)carbamoyl]-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-6-methylpiperazine-2-carboxamide
CID 142087563
N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-1-carboxamide
CID 10053790
(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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclohexyl-1-[(2R)-2-[[(2S)-4-ethylpiperazine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 4-cyclohexyl-1-[(2R)-2-[[(2S)-4-ethylpiperazine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate (CID 10143768) is ethyl 4-cyclohexyl-1-[(2R)-2-[[(2S)-4-ethylpiperazine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-cyclohexyl-1-[(2R)-2-[[(2S)-4-ethylpiperazine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-cyclohexyl-1-[(2R)-2-[[(2S)-4-ethylpiperazine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate is CCOC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2CN(CC)CCN2)CC1.
What is the InChIKey of ethyl 4-cyclohexyl-1-[(2R)-2-[[(2S)-4-ethylpiperazine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate?
The InChIKey is DLTKUPVBJIELLV-FTJBHMTQSA-N. The full InChI is InChI=1S/C30H45FN4O4/c1-3-34-19-16-32-26(21-34)27(36)33-25(20-22-10-12-24(31)13-11-22)28(37)35-17-14-30(15-18-35,29(38)39-4-2)23-8-6-5-7-9-23/h10-13,23,25-26,32H,3-9,14-21H2,1-2H3,(H,33,36)/t25-,26+/m1/s1.
What are the key properties of ethyl 4-cyclohexyl-1-[(2R)-2-[[(2S)-4-ethylpiperazine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate?
ethyl 4-cyclohexyl-1-[(2R)-2-[[(2S)-4-ethylpiperazine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate has a molecular weight of 544.71 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclohexyl-1-[(2R)-2-[[(2S)-4-ethylpiperazine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 10143768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).