(3R,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,4,5-trimethylpiperazine-1-carboxamide

C33H52FN5O3 — CID 54584301

IUPAC(3R,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,4,5-trimethylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@H](C)N1C
InChIInChI=1S/C33H52FN5O3/c1-23-21-39(22-24(2)37(23)6)31(42)35-28(20-25-12-14-27(34)15-13-25)29(40)38-18-16-33(17-19-38,26-10-8-7-9-11-26)30(41)36-32(3,4)5/h12-15,23-24,26,28H,7-11,16-22H2,1-6H3,(H,35,42)(H,36,41)/t23-,24+,28-/m1/s1
InChIKeyJMZSDACYKDRROH-FMGHJNRGSA-N
MW585.81 g/mol
LogP4.57
Rot. Bonds6

About (3R,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,4,5-trimethylpiperazine-1-carboxamide

(3R,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,4,5-trimethylpiperazine-1-carboxamide (PubChem CID 54584301) has the molecular formula C33H52FN5O3 and a molecular weight of 585.81 g/mol. Its IUPAC name is (3R,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,4,5-trimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(3R,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,4,5-trimethylpiperazine-1-carboxamide
PubChem CID54584301
Molecular FormulaC33H52FN5O3
Molecular Weight585.81 g/mol
Exact Mass585.41
IUPAC Name(3R,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,4,5-trimethylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@H](C)N1C
InChIInChI=1S/C33H52FN5O3/c1-23-21-39(22-24(2)37(23)6)31(42)35-28(20-25-12-14-27(34)15-13-25)29(40)38-18-16-33(17-19-38,26-10-8-7-9-11-26)30(41)36-32(3,4)5/h12-15,23-24,26,28H,7-11,16-22H2,1-6H3,(H,35,42)(H,36,41)/t23-,24+,28-/m1/s1
InChIKeyJMZSDACYKDRROH-FMGHJNRGSA-N
XLogP4.57
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.81
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,4,5-trimethylpiperazine-1-carboxamide with MolForge

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Related Compounds

(1R,4S,6R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-7-methyl-7-azabicyclo[2.2.2]octane-6-carboxamide
CID 6918851
(2R)-N-[(2R)-6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanamide
CID 132225744
N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-4,4-difluoro-5-(2-morpholin-4-ylethylamino)-3,5-dioxopentan-2-yl]amino]-1-oxopent-4-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 15126583
(3S,5R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3,5-dimethylpiperazine-1-carboxamide
CID 54587278
(2S)-N-((2R)-1-(4-(tert-Butylcarbamoyl)-4-cyclohexylpiperidin-1-yl)-3-(4-fluorophenyl)-1-oxopropan-2-yl)-4-methylpiperazine-2-carboxamide
CID 6918813
(3S,5R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,5-diethylpiperazine-1-carboxamide
CID 9808801
(1R,4S,6S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide
CID 10188529
(2S)-N-[(E,3S)-2,5-dimethyl-6-(4-methylpiperazin-1-yl)-6-oxohex-4-en-3-yl]-N,3,3-trimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide
CID 11273877
(1S,4R,6S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-methyl-2-azabicyclo[2.2.2]octane-6-carboxamide
CID 44397220
(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 46885437
(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1-phenylethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 46885441
(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1-phenylpropyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 46885442

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,4,5-trimethylpiperazine-1-carboxamide?
The IUPAC name of (3R,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,4,5-trimethylpiperazine-1-carboxamide (CID 54584301) is (3R,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,4,5-trimethylpiperazine-1-carboxamide.
What is the SMILES notation for (3R,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,4,5-trimethylpiperazine-1-carboxamide?
The canonical SMILES for (3R,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,4,5-trimethylpiperazine-1-carboxamide is C[C@@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@H](C)N1C.
What is the InChIKey of (3R,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,4,5-trimethylpiperazine-1-carboxamide?
The InChIKey is JMZSDACYKDRROH-FMGHJNRGSA-N. The full InChI is InChI=1S/C33H52FN5O3/c1-23-21-39(22-24(2)37(23)6)31(42)35-28(20-25-12-14-27(34)15-13-25)29(40)38-18-16-33(17-19-38,26-10-8-7-9-11-26)30(41)36-32(3,4)5/h12-15,23-24,26,28H,7-11,16-22H2,1-6H3,(H,35,42)(H,36,41)/t23-,24+,28-/m1/s1.
What are the key properties of (3R,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,4,5-trimethylpiperazine-1-carboxamide?
(3R,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,4,5-trimethylpiperazine-1-carboxamide has a molecular weight of 585.81 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3,4,5-trimethylpiperazine-1-carboxamide is sourced from PubChem (CID 54584301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).