(2R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;dihydrochloride

C31H50Cl2FN5O3 — CID 90664642

IUPAC(2R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;dihydrochloride
SMILESCN1CCN[C@@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1.Cl.Cl
InChIInChI=1S/C31H48FN5O3.2ClH/c1-30(2,3)35-29(40)31(23-8-6-5-7-9-23)14-17-37(18-15-31)28(39)25(20-22-10-12-24(32)13-11-22)34-27(38)26-21-36(4)19-16-33-26;;/h10-13,23,25-26,33H,5-9,14-21H2,1-4H3,(H,34,38)(H,35,40);2*1H/t25-,26-;;/m1../s1
InChIKeyVPFZRKROGWJNTP-KUSCCAPHSA-N
MW630.68 g/mol
LogP3.70
Rot. Bonds7

About (2R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;dihydrochloride

(2R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;dihydrochloride (PubChem CID 90664642) has the molecular formula C31H50Cl2FN5O3 and a molecular weight of 630.68 g/mol. Its IUPAC name is (2R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;dihydrochloride
PubChem CID90664642
Molecular FormulaC31H50Cl2FN5O3
Molecular Weight630.68 g/mol
Exact Mass629.33
IUPAC Name(2R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;dihydrochloride
SMILESCN1CCN[C@@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1.Cl.Cl
InChIInChI=1S/C31H48FN5O3.2ClH/c1-30(2,3)35-29(40)31(23-8-6-5-7-9-23)14-17-37(18-15-31)28(39)25(20-22-10-12-24(32)13-11-22)34-27(38)26-21-36(4)19-16-33-26;;/h10-13,23,25-26,33H,5-9,14-21H2,1-4H3,(H,34,38)(H,35,40);2*1H/t25-,26-;;/m1../s1
InChIKeyVPFZRKROGWJNTP-KUSCCAPHSA-N
XLogP3.70
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.68
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;dihydrochloride with MolForge

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Related Compounds

(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
ethyl 4-cyclohexyl-1-[(2R)-3-(4-fluorophenyl)-2-[[(2R)-4-methylpiperazine-2-carbonyl]amino]propanoyl]piperidine-4-carboxylate
CID 10186772
(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
(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-tert-butyl-4-cyclohexyl-1-[(2R)-3-(4-fluorophenyl)-2-methylpropanoyl]piperidine-4-carboxamide
CID 59877493
(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
ethyl 4-cyclohexyl-1-[(2R)-2-[[(2S)-4-ethylpiperazine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]piperidine-4-carboxylate
CID 10143768
N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-1-carboxamide
CID 10053790
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
tert-butyl 6-[[1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 21061068

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;dihydrochloride?
The IUPAC name of (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) is (2R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;dihydrochloride?
The canonical SMILES for (2R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;dihydrochloride is CN1CCN[C@@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1.Cl.Cl.
What is the InChIKey of (2R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;dihydrochloride?
The InChIKey is VPFZRKROGWJNTP-KUSCCAPHSA-N. The full InChI is InChI=1S/C31H48FN5O3.2ClH/c1-30(2,3)35-29(40)31(23-8-6-5-7-9-23)14-17-37(18-15-31)28(39)25(20-22-10-12-24(32)13-11-22)34-27(38)26-21-36(4)19-16-33-26;;/h10-13,23,25-26,33H,5-9,14-21H2,1-4H3,(H,34,38)(H,35,40);2*1H/t25-,26-;;/m1../s1.
What are the key properties of (2R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;dihydrochloride?
(2R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;dihydrochloride has a molecular weight of 630.68 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 90664642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).