1,3-bis[2-fluoro-4-(6-piperazin-1-ylpiperidin-3-yl)cyclohexyl]urea

C31H56F2N8O — CID 140656675

IUPAC1,3-bis[2-fluoro-4-(6-piperazin-1-ylpiperidin-3-yl)cyclohexyl]urea
SMILESO=C(NC1CCC(C2CCC(N3CCNCC3)NC2)CC1F)NC1CCC(C2CCC(N3CCNCC3)NC2)CC1F
InChIInChI=1S/C31H56F2N8O/c32-25-17-21(23-3-7-29(36-19-23)40-13-9-34-10-14-40)1-5-27(25)38-31(42)39-28-6-2-22(18-26(28)33)24-4-8-30(37-20-24)41-15-11-35-12-16-41/h21-30,34-37H,1-20H2,(H2,38,39,42)
InChIKeyPAPJOKBGUQQAGO-UHFFFAOYSA-N
MW594.84 g/mol
LogP1.76
Rot. Bonds6

About 1,3-bis[2-fluoro-4-(6-piperazin-1-ylpiperidin-3-yl)cyclohexyl]urea

1,3-bis[2-fluoro-4-(6-piperazin-1-ylpiperidin-3-yl)cyclohexyl]urea (PubChem CID 140656675) has the molecular formula C31H56F2N8O and a molecular weight of 594.84 g/mol. Its IUPAC name is 1,3-bis[2-fluoro-4-(6-piperazin-1-ylpiperidin-3-yl)cyclohexyl]urea.

Molecular Properties

Compound Name1,3-bis[2-fluoro-4-(6-piperazin-1-ylpiperidin-3-yl)cyclohexyl]urea
PubChem CID140656675
Molecular FormulaC31H56F2N8O
Molecular Weight594.84 g/mol
Exact Mass594.45
IUPAC Name1,3-bis[2-fluoro-4-(6-piperazin-1-ylpiperidin-3-yl)cyclohexyl]urea
SMILESO=C(NC1CCC(C2CCC(N3CCNCC3)NC2)CC1F)NC1CCC(C2CCC(N3CCNCC3)NC2)CC1F
InChIInChI=1S/C31H56F2N8O/c32-25-17-21(23-3-7-29(36-19-23)40-13-9-34-10-14-40)1-5-27(25)38-31(42)39-28-6-2-22(18-26(28)33)24-4-8-30(37-20-24)41-15-11-35-12-16-41/h21-30,34-37H,1-20H2,(H2,38,39,42)
InChIKeyPAPJOKBGUQQAGO-UHFFFAOYSA-N
XLogP1.76
TPSA95.73 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.84
LogP ≤ 51.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 1,3-bis[2-fluoro-4-(6-piperazin-1-ylpiperidin-3-yl)cyclohexyl]urea with MolForge

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Related Compounds

1,3-Bis[2-fluoro-4-(2-piperazin-1-ylpiperidin-4-yl)cyclohexyl]urea
CID 140656678
4-cyclohexyl-N-[(1R,6S)-2,2-difluoro-6-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]piperidine-1-carboxamide
CID 156745884
16,19-difluoro-22-[(2S)-2-methylpiperidin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one
CID 165078939
22-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one
CID 165082803
4-cyclohexyl-N-[(1R)-2,2-difluoro-6-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]piperidine-1-carboxamide
CID 167026840
16,19-Difluoro-22-(2-methylpiperazin-1-yl)-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one
CID 173909205
16,19-difluoro-22-[(2S)-2-methylpiperazin-1-yl]-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one
CID 173938925
22-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-16,19-difluoro-3-propan-2-yl-1,4,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-24-one
CID 174007655
1-(3-Fluorocyclohexyl)-3-[[5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 163148922
1-(3-Fluorocyclohexyl)-3-[[5-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 163148923
1-(3-fluorocyclohexyl)-3-[[(2R,4S,5R)-5-[(4-piperidin-1-ium-2-ylpiperazin-1-yl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 163148924
1-(3-fluorocyclohexyl)-3-[[(2R,4S,5R)-5-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 163148925

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-fluoro-4-(6-piperazin-1-ylpiperidin-3-yl)cyclohexyl]urea?
The IUPAC name of 1,3-bis[2-fluoro-4-(6-piperazin-1-ylpiperidin-3-yl)cyclohexyl]urea (CID 140656675) is 1,3-bis[2-fluoro-4-(6-piperazin-1-ylpiperidin-3-yl)cyclohexyl]urea.
What is the SMILES notation for 1,3-bis[2-fluoro-4-(6-piperazin-1-ylpiperidin-3-yl)cyclohexyl]urea?
The canonical SMILES for 1,3-bis[2-fluoro-4-(6-piperazin-1-ylpiperidin-3-yl)cyclohexyl]urea is O=C(NC1CCC(C2CCC(N3CCNCC3)NC2)CC1F)NC1CCC(C2CCC(N3CCNCC3)NC2)CC1F.
What is the InChIKey of 1,3-bis[2-fluoro-4-(6-piperazin-1-ylpiperidin-3-yl)cyclohexyl]urea?
The InChIKey is PAPJOKBGUQQAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56F2N8O/c32-25-17-21(23-3-7-29(36-19-23)40-13-9-34-10-14-40)1-5-27(25)38-31(42)39-28-6-2-22(18-26(28)33)24-4-8-30(37-20-24)41-15-11-35-12-16-41/h21-30,34-37H,1-20H2,(H2,38,39,42).
What are the key properties of 1,3-bis[2-fluoro-4-(6-piperazin-1-ylpiperidin-3-yl)cyclohexyl]urea?
1,3-bis[2-fluoro-4-(6-piperazin-1-ylpiperidin-3-yl)cyclohexyl]urea has a molecular weight of 594.84 g/mol, XLogP of 1.76, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-fluoro-4-(6-piperazin-1-ylpiperidin-3-yl)cyclohexyl]urea is sourced from PubChem (CID 140656675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).