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

C31H43FN6O2 — CID 72714318

IUPACN-[3-[4-[3-cyclohexyl-5-(2-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)CC2c2ccccc2F)CC1
InChIInChI=1S/C31H43FN6O2/c1-21(13-16-33-30(39)29-22(2)34-20-35-23(29)3)36-17-14-25(15-18-36)38-28(26-11-7-8-12-27(26)32)19-37(31(38)40)24-9-5-4-6-10-24/h7-8,11-12,20-21,24-25,28H,4-6,9-10,13-19H2,1-3H3,(H,33,39)
InChIKeyKJRYGRVOCLJMQX-UHFFFAOYSA-N
MW550.72 g/mol
LogP5.02
Rot. Bonds8

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

N-[3-[4-[3-cyclohexyl-5-(2-fluorophenyl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide (PubChem CID 72714318) has the molecular formula C31H43FN6O2 and a molecular weight of 550.72 g/mol. Its IUPAC name is N-[3-[4-[3-cyclohexyl-5-(2-fluorophenyl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[3-cyclohexyl-5-(2-fluorophenyl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide
PubChem CID72714318
Molecular FormulaC31H43FN6O2
Molecular Weight550.72 g/mol
Exact Mass550.34
IUPAC NameN-[3-[4-[3-cyclohexyl-5-(2-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)CC2c2ccccc2F)CC1
InChIInChI=1S/C31H43FN6O2/c1-21(13-16-33-30(39)29-22(2)34-20-35-23(29)3)36-17-14-25(15-18-36)38-28(26-11-7-8-12-27(26)32)19-37(31(38)40)24-9-5-4-6-10-24/h7-8,11-12,20-21,24-25,28H,4-6,9-10,13-19H2,1-3H3,(H,33,39)
InChIKeyKJRYGRVOCLJMQX-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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Related Compounds

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CID 3008928
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CID 3009352
CID 3009352
CID 3009353
CID 3009353
CID 3009354
CID 3009354
CID 10112533
CID 10112533
CID 118341344
CID 118341344
CID 502259
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CID 3009356
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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-cyclohexyl-5-(2-fluorophenyl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide?
The IUPAC name of N-[3-[4-[3-cyclohexyl-5-(2-fluorophenyl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide (CID 72714318) is N-[3-[4-[3-cyclohexyl-5-(2-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-(2-fluorophenyl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide?
The canonical SMILES for N-[3-[4-[3-cyclohexyl-5-(2-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)CC2c2ccccc2F)CC1.
What is the InChIKey of N-[3-[4-[3-cyclohexyl-5-(2-fluorophenyl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide?
The InChIKey is KJRYGRVOCLJMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43FN6O2/c1-21(13-16-33-30(39)29-22(2)34-20-35-23(29)3)36-17-14-25(15-18-36)38-28(26-11-7-8-12-27(26)32)19-37(31(38)40)24-9-5-4-6-10-24/h7-8,11-12,20-21,24-25,28H,4-6,9-10,13-19H2,1-3H3,(H,33,39).
What are the key properties of N-[3-[4-[3-cyclohexyl-5-(2-fluorophenyl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide?
N-[3-[4-[3-cyclohexyl-5-(2-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-(2-fluorophenyl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide is sourced from PubChem (CID 72714318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).