N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(pyrimidin-4-ylmethylamino)acetyl]piperidin-3-yl]benzamide

C28H37N5O3 — CID 176582528

IUPACN-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(pyrimidin-4-ylmethylamino)acetyl]piperidin-3-yl]benzamide
SMILESCC(=O)[C@H](NC(=O)c1cccc(C2CCCN(C(=O)CNCc3ccncn3)C2)c1)C1CCCCC1
InChIInChI=1S/C28H37N5O3/c1-20(34)27(21-7-3-2-4-8-21)32-28(36)23-10-5-9-22(15-23)24-11-6-14-33(18-24)26(35)17-30-16-25-12-13-29-19-31-25/h5,9-10,12-13,15,19,21,24,27,30H,2-4,6-8,11,14,16-18H2,1H3,(H,32,36)/t24?,27-/m0/s1
InChIKeyYFZOSUFUEDWLAP-WKDCXCOVSA-N
MW491.64 g/mol
LogP3.24
Rot. Bonds9

About N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(pyrimidin-4-ylmethylamino)acetyl]piperidin-3-yl]benzamide

N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(pyrimidin-4-ylmethylamino)acetyl]piperidin-3-yl]benzamide (PubChem CID 176582528) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(pyrimidin-4-ylmethylamino)acetyl]piperidin-3-yl]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(pyrimidin-4-ylmethylamino)acetyl]piperidin-3-yl]benzamide
PubChem CID176582528
Molecular FormulaC28H37N5O3
Molecular Weight491.64 g/mol
Exact Mass491.29
IUPAC NameN-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(pyrimidin-4-ylmethylamino)acetyl]piperidin-3-yl]benzamide
SMILESCC(=O)[C@H](NC(=O)c1cccc(C2CCCN(C(=O)CNCc3ccncn3)C2)c1)C1CCCCC1
InChIInChI=1S/C28H37N5O3/c1-20(34)27(21-7-3-2-4-8-21)32-28(36)23-10-5-9-22(15-23)24-11-6-14-33(18-24)26(35)17-30-16-25-12-13-29-19-31-25/h5,9-10,12-13,15,19,21,24,27,30H,2-4,6-8,11,14,16-18H2,1H3,(H,32,36)/t24?,27-/m0/s1
InChIKeyYFZOSUFUEDWLAP-WKDCXCOVSA-N
XLogP3.24
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)acetyl]piperidin-3-yl]benzamide
CID 176577735
N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide;molecular hydrogen
CID 176579424
N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[2-(pyrimidin-2-ylmethylamino)acetyl]piperidin-3-yl]benzamide;molecular hydrogen
CID 176578829
N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-(1-methylcyclopropanecarbonyl)piperidin-3-yl]benzamide
CID 176576528
N-(1-cyclohexyl-3-methyl-2-oxobutyl)-3-[1-[2-[(1-methylpyrazol-4-yl)methylamino]acetyl]piperidin-3-yl]benzamide
CID 176579586
N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-(2,2-difluoropropanoyl)piperidin-3-yl]benzamide
CID 176579457
N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[2-(cyclopropylmethylamino)acetyl]piperidin-3-yl]benzamide;molecular hydrogen
CID 176578042
N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(methylamino)acetyl]azetidin-3-yl]benzamide;ethane;molecular hydrogen
CID 176579563
N-(1-cyclohexyl-3-methyl-2-oxobutyl)-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide
CID 176577899
N-[1-cyclohexyl-2-(methylamino)-2-oxoethyl]-3-[1-[2-[(2,4-difluorophenyl)methylamino]acetyl]piperidin-3-yl]benzamide
CID 176580206
N-(1-cyclohexyl-2-oxobutyl)-3-[1-[2-[(4-ethoxy-6-methoxy-3-pyridinyl)methylamino]acetyl]piperidin-3-yl]benzamide
CID 176578377
N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[(3S)-1-pentanoylpiperidin-3-yl]benzamide;molecular hydrogen
CID 176575848

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(pyrimidin-4-ylmethylamino)acetyl]piperidin-3-yl]benzamide?
The IUPAC name of N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(pyrimidin-4-ylmethylamino)acetyl]piperidin-3-yl]benzamide (CID 176582528) is N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(pyrimidin-4-ylmethylamino)acetyl]piperidin-3-yl]benzamide.
What is the SMILES notation for N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(pyrimidin-4-ylmethylamino)acetyl]piperidin-3-yl]benzamide?
The canonical SMILES for N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(pyrimidin-4-ylmethylamino)acetyl]piperidin-3-yl]benzamide is CC(=O)[C@H](NC(=O)c1cccc(C2CCCN(C(=O)CNCc3ccncn3)C2)c1)C1CCCCC1.
What is the InChIKey of N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(pyrimidin-4-ylmethylamino)acetyl]piperidin-3-yl]benzamide?
The InChIKey is YFZOSUFUEDWLAP-WKDCXCOVSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-20(34)27(21-7-3-2-4-8-21)32-28(36)23-10-5-9-22(15-23)24-11-6-14-33(18-24)26(35)17-30-16-25-12-13-29-19-31-25/h5,9-10,12-13,15,19,21,24,27,30H,2-4,6-8,11,14,16-18H2,1H3,(H,32,36)/t24?,27-/m0/s1.
What are the key properties of N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(pyrimidin-4-ylmethylamino)acetyl]piperidin-3-yl]benzamide?
N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(pyrimidin-4-ylmethylamino)acetyl]piperidin-3-yl]benzamide has a molecular weight of 491.64 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyclohexyl-2-oxopropyl]-3-[1-[2-(pyrimidin-4-ylmethylamino)acetyl]piperidin-3-yl]benzamide is sourced from PubChem (CID 176582528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).