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

C29H43FN4O4 — CID 10186772

IUPACethyl 4-cyclohexyl-1-[(2R)-3-(4-fluorophenyl)-2-[[(2R)-4-methylpiperazine-2-carbonyl]amino]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H]2CN(C)CCN2)CC1
InChIInChI=1S/C29H43FN4O4/c1-3-38-28(37)29(22-7-5-4-6-8-22)13-16-34(17-14-29)27(36)24(19-21-9-11-23(30)12-10-21)32-26(35)25-20-33(2)18-15-31-25/h9-12,22,24-25,31H,3-8,13-20H2,1-2H3,(H,32,35)/t24-,25-/m1/s1
InChIKeyNIEZPIBFSPYKKY-JWQCQUIFSA-N
MW530.69 g/mol
LogP2.51
Rot. Bonds8

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

ethyl 4-cyclohexyl-1-[(2R)-3-(4-fluorophenyl)-2-[[(2R)-4-methylpiperazine-2-carbonyl]amino]propanoyl]piperidine-4-carboxylate (PubChem CID 10186772) has the molecular formula C29H43FN4O4 and a molecular weight of 530.69 g/mol. Its IUPAC name is ethyl 4-cyclohexyl-1-[(2R)-3-(4-fluorophenyl)-2-[[(2R)-4-methylpiperazine-2-carbonyl]amino]propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyclohexyl-1-[(2R)-3-(4-fluorophenyl)-2-[[(2R)-4-methylpiperazine-2-carbonyl]amino]propanoyl]piperidine-4-carboxylate
PubChem CID10186772
Molecular FormulaC29H43FN4O4
Molecular Weight530.69 g/mol
Exact Mass530.33
IUPAC Nameethyl 4-cyclohexyl-1-[(2R)-3-(4-fluorophenyl)-2-[[(2R)-4-methylpiperazine-2-carbonyl]amino]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H]2CN(C)CCN2)CC1
InChIInChI=1S/C29H43FN4O4/c1-3-38-28(37)29(22-7-5-4-6-8-22)13-16-34(17-14-29)27(36)24(19-21-9-11-23(30)12-10-21)32-26(35)25-20-33(2)18-15-31-25/h9-12,22,24-25,31H,3-8,13-20H2,1-2H3,(H,32,35)/t24-,25-/m1/s1
InChIKeyNIEZPIBFSPYKKY-JWQCQUIFSA-N
XLogP2.51
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.69
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 4-cyclohexyl-1-[(2R)-2-[[(2S)-4-ethylpiperazine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate
CID 10143768
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
(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
(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)-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
(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-[1-(4-acetyl-4-cyclohexylpiperidin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1,4-dimethylpiperazine-2-carboxamide
CID 23388644
N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-1-carboxamide
CID 10053790

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclohexyl-1-[(2R)-3-(4-fluorophenyl)-2-[[(2R)-4-methylpiperazine-2-carbonyl]amino]propanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 4-cyclohexyl-1-[(2R)-3-(4-fluorophenyl)-2-[[(2R)-4-methylpiperazine-2-carbonyl]amino]propanoyl]piperidine-4-carboxylate (CID 10186772) is ethyl 4-cyclohexyl-1-[(2R)-3-(4-fluorophenyl)-2-[[(2R)-4-methylpiperazine-2-carbonyl]amino]propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-cyclohexyl-1-[(2R)-3-(4-fluorophenyl)-2-[[(2R)-4-methylpiperazine-2-carbonyl]amino]propanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-cyclohexyl-1-[(2R)-3-(4-fluorophenyl)-2-[[(2R)-4-methylpiperazine-2-carbonyl]amino]propanoyl]piperidine-4-carboxylate is CCOC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H]2CN(C)CCN2)CC1.
What is the InChIKey of ethyl 4-cyclohexyl-1-[(2R)-3-(4-fluorophenyl)-2-[[(2R)-4-methylpiperazine-2-carbonyl]amino]propanoyl]piperidine-4-carboxylate?
The InChIKey is NIEZPIBFSPYKKY-JWQCQUIFSA-N. The full InChI is InChI=1S/C29H43FN4O4/c1-3-38-28(37)29(22-7-5-4-6-8-22)13-16-34(17-14-29)27(36)24(19-21-9-11-23(30)12-10-21)32-26(35)25-20-33(2)18-15-31-25/h9-12,22,24-25,31H,3-8,13-20H2,1-2H3,(H,32,35)/t24-,25-/m1/s1.
What are the key properties of ethyl 4-cyclohexyl-1-[(2R)-3-(4-fluorophenyl)-2-[[(2R)-4-methylpiperazine-2-carbonyl]amino]propanoyl]piperidine-4-carboxylate?
ethyl 4-cyclohexyl-1-[(2R)-3-(4-fluorophenyl)-2-[[(2R)-4-methylpiperazine-2-carbonyl]amino]propanoyl]piperidine-4-carboxylate has a molecular weight of 530.69 g/mol, XLogP of 2.51, 8 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)-3-(4-fluorophenyl)-2-[[(2R)-4-methylpiperazine-2-carbonyl]amino]propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 10186772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).