N-[3-[4-[3-cyclohexyl-5-(3-fluorophenyl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide

C31H43FN6O2 — CID 72711048

IUPACN-[3-[4-[3-cyclohexyl-5-(3-fluorophenyl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide
SMILESCc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCCCC3)CC2c2cccc(F)c2)CC1
InChIInChI=1S/C31H43FN6O2/c1-21(12-15-33-30(39)29-22(2)34-20-35-23(29)3)36-16-13-27(14-17-36)38-28(24-8-7-9-25(32)18-24)19-37(31(38)40)26-10-5-4-6-11-26/h7-9,18,20-21,26-28H,4-6,10-17,19H2,1-3H3,(H,33,39)
InChIKeyWFKZOGGTBBNGQC-UHFFFAOYSA-N
MW550.72 g/mol
LogP5.02
Rot. Bonds8

About N-[3-[4-[3-cyclohexyl-5-(3-fluorophenyl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide

N-[3-[4-[3-cyclohexyl-5-(3-fluorophenyl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide (PubChem CID 72711048) has the molecular formula C31H43FN6O2 and a molecular weight of 550.72 g/mol. Its IUPAC name is N-[3-[4-[3-cyclohexyl-5-(3-fluorophenyl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[3-cyclohexyl-5-(3-fluorophenyl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide
PubChem CID72711048
Molecular FormulaC31H43FN6O2
Molecular Weight550.72 g/mol
Exact Mass550.34
IUPAC NameN-[3-[4-[3-cyclohexyl-5-(3-fluorophenyl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide
SMILESCc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCCCC3)CC2c2cccc(F)c2)CC1
InChIInChI=1S/C31H43FN6O2/c1-21(12-15-33-30(39)29-22(2)34-20-35-23(29)3)36-16-13-27(14-17-36)38-28(24-8-7-9-25(32)18-24)19-37(31(38)40)26-10-5-4-6-11-26/h7-9,18,20-21,26-28H,4-6,10-17,19H2,1-3H3,(H,33,39)
InChIKeyWFKZOGGTBBNGQC-UHFFFAOYSA-N
XLogP5.02
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.72
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-cyclohexyl-5-(3-fluorophenyl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide?
The IUPAC name of N-[3-[4-[3-cyclohexyl-5-(3-fluorophenyl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide (CID 72711048) is N-[3-[4-[3-cyclohexyl-5-(3-fluorophenyl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-[4-[3-cyclohexyl-5-(3-fluorophenyl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide?
The canonical SMILES for N-[3-[4-[3-cyclohexyl-5-(3-fluorophenyl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide is Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCCCC3)CC2c2cccc(F)c2)CC1.
What is the InChIKey of N-[3-[4-[3-cyclohexyl-5-(3-fluorophenyl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide?
The InChIKey is WFKZOGGTBBNGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43FN6O2/c1-21(12-15-33-30(39)29-22(2)34-20-35-23(29)3)36-16-13-27(14-17-36)38-28(24-8-7-9-25(32)18-24)19-37(31(38)40)26-10-5-4-6-11-26/h7-9,18,20-21,26-28H,4-6,10-17,19H2,1-3H3,(H,33,39).
What are the key properties of N-[3-[4-[3-cyclohexyl-5-(3-fluorophenyl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide?
N-[3-[4-[3-cyclohexyl-5-(3-fluorophenyl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide has a molecular weight of 550.72 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-cyclohexyl-5-(3-fluorophenyl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide is sourced from PubChem (CID 72711048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).