(3S)-1-(2-cyclohexylacetyl)-N-ethyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide

C27H36N4O2 — CID 92591956

IUPAC(3S)-1-(2-cyclohexylacetyl)-N-ethyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
SMILESCCNC(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCCN(C(=O)CC2CCCCC2)C1
InChIInChI=1S/C27H36N4O2/c1-2-30-26(33)27(16-22-11-6-7-12-24(22)23-17-28-20-29-18-23)13-8-14-31(19-27)25(32)15-21-9-4-3-5-10-21/h6-7,11-12,17-18,20-21H,2-5,8-10,13-16,19H2,1H3,(H,30,33)/t27-/m0/s1
InChIKeyDJTMRTBQXQEXID-MHZLTWQESA-N
MW448.61 g/mol
LogP4.40
Rot. Bonds7

About (3S)-1-(2-cyclohexylacetyl)-N-ethyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide

(3S)-1-(2-cyclohexylacetyl)-N-ethyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 92591956) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is (3S)-1-(2-cyclohexylacetyl)-N-ethyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2-cyclohexylacetyl)-N-ethyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
PubChem CID92591956
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name(3S)-1-(2-cyclohexylacetyl)-N-ethyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
SMILESCCNC(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCCN(C(=O)CC2CCCCC2)C1
InChIInChI=1S/C27H36N4O2/c1-2-30-26(33)27(16-22-11-6-7-12-24(22)23-17-28-20-29-18-23)13-8-14-31(19-27)25(32)15-21-9-4-3-5-10-21/h6-7,11-12,17-18,20-21H,2-5,8-10,13-16,19H2,1H3,(H,30,33)/t27-/m0/s1
InChIKeyDJTMRTBQXQEXID-MHZLTWQESA-N
XLogP4.40
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-cyclopentylacetyl)-N-ethyl-4-[(2-pyridin-3-ylphenyl)methyl]piperidine-4-carboxamide
CID 92620728
(3S)-N-ethyl-1-(pyridine-2-carbonyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
CID 92592082
(3R)-N-ethyl-1-(5-methylthiophene-2-carbonyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
CID 92592049
(3S)-N-ethyl-1-(3-fluorobenzoyl)-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
CID 92592056
(3R)-N-ethyl-3-[(2-phenylphenyl)methyl]-1-propanoylpiperidine-3-carboxamide
CID 92585170
N-ethyl-1-(3-methylbutanoyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 110231829
1-(2-cyclohexylacetyl)-N-propan-2-yl-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231067
(3R)-1-(2-cyclohexylacetyl)-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92609716
(3S)-N-ethyl-1-[(1R,2R)-2-methylcyclopropanecarbonyl]-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 124910036
(3R)-1-(cyclopropanecarbonyl)-N-ethyl-3-[[2-(4-methylphenyl)phenyl]methyl]piperidine-3-carboxamide
CID 92591833
(3R)-N-ethyl-1-(pyridine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92592103
(3S)-N-ethyl-1-(pyridine-3-carbonyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92592104

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-cyclohexylacetyl)-N-ethyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(2-cyclohexylacetyl)-N-ethyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide (CID 92591956) is (3S)-1-(2-cyclohexylacetyl)-N-ethyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2-cyclohexylacetyl)-N-ethyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2-cyclohexylacetyl)-N-ethyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide is CCNC(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCCN(C(=O)CC2CCCCC2)C1.
What is the InChIKey of (3S)-1-(2-cyclohexylacetyl)-N-ethyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is DJTMRTBQXQEXID-MHZLTWQESA-N. The full InChI is InChI=1S/C27H36N4O2/c1-2-30-26(33)27(16-22-11-6-7-12-24(22)23-17-28-20-29-18-23)13-8-14-31(19-27)25(32)15-21-9-4-3-5-10-21/h6-7,11-12,17-18,20-21H,2-5,8-10,13-16,19H2,1H3,(H,30,33)/t27-/m0/s1.
What are the key properties of (3S)-1-(2-cyclohexylacetyl)-N-ethyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-(2-cyclohexylacetyl)-N-ethyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 448.61 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-cyclohexylacetyl)-N-ethyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92591956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).