N-benzyl-2-[4-[(4-cyclohexyl-5-methylpyrimidin-2-yl)methyl]cyclohexyl]-2-[4-(1-methylpyrrol-3-yl)phenyl]acetamide

C38H46N4O — CID 162484774

IUPACN-benzyl-2-[4-[(4-cyclohexyl-5-methylpyrimidin-2-yl)methyl]cyclohexyl]-2-[4-(1-methylpyrrol-3-yl)phenyl]acetamide
SMILESCc1cnc(CC2CCC(C(C(=O)NCc3ccccc3)c3ccc(-c4ccn(C)c4)cc3)CC2)nc1C1CCCCC1
InChIInChI=1S/C38H46N4O/c1-27-24-39-35(41-37(27)33-11-7-4-8-12-33)23-28-13-15-31(16-14-28)36(38(43)40-25-29-9-5-3-6-10-29)32-19-17-30(18-20-32)34-21-22-42(2)26-34/h3,5-6,9-10,17-22,24,26,28,31,33,36H,4,7-8,11-16,23,25H2,1-2H3,(H,40,43)
InChIKeyBOVTYGNSNBGMCR-UHFFFAOYSA-N
MW574.81 g/mol
LogP8.29
Rot. Bonds9

About N-benzyl-2-[4-[(4-cyclohexyl-5-methylpyrimidin-2-yl)methyl]cyclohexyl]-2-[4-(1-methylpyrrol-3-yl)phenyl]acetamide

N-benzyl-2-[4-[(4-cyclohexyl-5-methylpyrimidin-2-yl)methyl]cyclohexyl]-2-[4-(1-methylpyrrol-3-yl)phenyl]acetamide (PubChem CID 162484774) has the molecular formula C38H46N4O and a molecular weight of 574.81 g/mol. Its IUPAC name is N-benzyl-2-[4-[(4-cyclohexyl-5-methylpyrimidin-2-yl)methyl]cyclohexyl]-2-[4-(1-methylpyrrol-3-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-[(4-cyclohexyl-5-methylpyrimidin-2-yl)methyl]cyclohexyl]-2-[4-(1-methylpyrrol-3-yl)phenyl]acetamide
PubChem CID162484774
Molecular FormulaC38H46N4O
Molecular Weight574.81 g/mol
Exact Mass574.37
IUPAC NameN-benzyl-2-[4-[(4-cyclohexyl-5-methylpyrimidin-2-yl)methyl]cyclohexyl]-2-[4-(1-methylpyrrol-3-yl)phenyl]acetamide
SMILESCc1cnc(CC2CCC(C(C(=O)NCc3ccccc3)c3ccc(-c4ccn(C)c4)cc3)CC2)nc1C1CCCCC1
InChIInChI=1S/C38H46N4O/c1-27-24-39-35(41-37(27)33-11-7-4-8-12-33)23-28-13-15-31(16-14-28)36(38(43)40-25-29-9-5-3-6-10-29)32-19-17-30(18-20-32)34-21-22-42(2)26-34/h3,5-6,9-10,17-22,24,26,28,31,33,36H,4,7-8,11-16,23,25H2,1-2H3,(H,40,43)
InChIKeyBOVTYGNSNBGMCR-UHFFFAOYSA-N
XLogP8.29
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.81
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[4-[[5-cyano-4-(2-hydroxyethylamino)pyrimidin-2-yl]methyl]cyclohexyl]-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide
CID 162485080
N-benzyl-2-[4-[[5-cyano-4-(1H-pyrazol-4-yl)pyrimidin-2-yl]methyl]cyclohexyl]-2-[4-(1-methylpyrazol-4-yl)phenyl]acetamide
CID 162484945
2-cyclopropyl-N-[(4-methylphenyl)methyl]-2-phenylacetamide
CID 110409297
N-benzyl-2-cyclopropyl-2-(4-fluorophenyl)acetamide
CID 110355576
N-benzyl-2-[4-[[5-cyano-4-[2-(dimethylamino)ethylamino]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
CID 162484876
N-benzyl-2-[4-[[5-cyano-4-(pyridazin-3-ylmethylamino)pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
CID 162485073
N-benzyl-2-[4-[[5-cyano-4-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
CID 162484786
2-[4-[benzimidazol-1-yl(pyridin-2-yl)methyl]phenyl]-N-benzyl-2-cycloheptylacetamide
CID 91172603
N-benzyl-2-[4-[[5-ethynyl-4-[2-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl]pyrimidin-2-yl]methyl]cyclohexyl]-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
CID 162484710
N-benzyl-3-cyclopropyl-2-methylpropanamide
CID 11218218
2-cyclopentyl-2-phenyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 91794763
(2S)-2-cyclopentyl-2-phenyl-N-[(1R)-2-phenyl-1-(4-phenylphenyl)ethyl]acetamide
CID 95180846

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[(4-cyclohexyl-5-methylpyrimidin-2-yl)methyl]cyclohexyl]-2-[4-(1-methylpyrrol-3-yl)phenyl]acetamide?
The IUPAC name of N-benzyl-2-[4-[(4-cyclohexyl-5-methylpyrimidin-2-yl)methyl]cyclohexyl]-2-[4-(1-methylpyrrol-3-yl)phenyl]acetamide (CID 162484774) is N-benzyl-2-[4-[(4-cyclohexyl-5-methylpyrimidin-2-yl)methyl]cyclohexyl]-2-[4-(1-methylpyrrol-3-yl)phenyl]acetamide.
What is the SMILES notation for N-benzyl-2-[4-[(4-cyclohexyl-5-methylpyrimidin-2-yl)methyl]cyclohexyl]-2-[4-(1-methylpyrrol-3-yl)phenyl]acetamide?
The canonical SMILES for N-benzyl-2-[4-[(4-cyclohexyl-5-methylpyrimidin-2-yl)methyl]cyclohexyl]-2-[4-(1-methylpyrrol-3-yl)phenyl]acetamide is Cc1cnc(CC2CCC(C(C(=O)NCc3ccccc3)c3ccc(-c4ccn(C)c4)cc3)CC2)nc1C1CCCCC1.
What is the InChIKey of N-benzyl-2-[4-[(4-cyclohexyl-5-methylpyrimidin-2-yl)methyl]cyclohexyl]-2-[4-(1-methylpyrrol-3-yl)phenyl]acetamide?
The InChIKey is BOVTYGNSNBGMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N4O/c1-27-24-39-35(41-37(27)33-11-7-4-8-12-33)23-28-13-15-31(16-14-28)36(38(43)40-25-29-9-5-3-6-10-29)32-19-17-30(18-20-32)34-21-22-42(2)26-34/h3,5-6,9-10,17-22,24,26,28,31,33,36H,4,7-8,11-16,23,25H2,1-2H3,(H,40,43).
What are the key properties of N-benzyl-2-[4-[(4-cyclohexyl-5-methylpyrimidin-2-yl)methyl]cyclohexyl]-2-[4-(1-methylpyrrol-3-yl)phenyl]acetamide?
N-benzyl-2-[4-[(4-cyclohexyl-5-methylpyrimidin-2-yl)methyl]cyclohexyl]-2-[4-(1-methylpyrrol-3-yl)phenyl]acetamide has a molecular weight of 574.81 g/mol, XLogP of 8.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-[(4-cyclohexyl-5-methylpyrimidin-2-yl)methyl]cyclohexyl]-2-[4-(1-methylpyrrol-3-yl)phenyl]acetamide is sourced from PubChem (CID 162484774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).