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

C25H45FN6O — CID 163148925

IUPAC1-(3-fluorocyclohexyl)-3-[[(2R,4S,5R)-5-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESO=C(NC[C@H]1C[C@@H]2CCN1C[C@H]2CN1CCN(C2CCCCN2)CC1)NC1CCCC(F)C1
InChIInChI=1S/C25H45FN6O/c26-21-4-3-5-22(15-21)29-25(33)28-16-23-14-19-7-9-32(23)18-20(19)17-30-10-12-31(13-11-30)24-6-1-2-8-27-24/h19-24,27H,1-18H2,(H2,28,29,33)/t19-,20+,21?,22?,23+,24?/m0/s1
InChIKeyYDCLIPGATBNWJE-AQJPCONWSA-N
MW464.67 g/mol
LogP1.99
Rot. Bonds6

About 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

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 (PubChem CID 163148925) has the molecular formula C25H45FN6O and a molecular weight of 464.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(3-fluorocyclohexyl)-3-[[(2R,4S,5R)-5-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
PubChem CID163148925
Molecular FormulaC25H45FN6O
Molecular Weight464.67 g/mol
Exact Mass464.36
IUPAC Name1-(3-fluorocyclohexyl)-3-[[(2R,4S,5R)-5-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESO=C(NC[C@H]1C[C@@H]2CCN1C[C@H]2CN1CCN(C2CCCCN2)CC1)NC1CCCC(F)C1
InChIInChI=1S/C25H45FN6O/c26-21-4-3-5-22(15-21)29-25(33)28-16-23-14-19-7-9-32(23)18-20(19)17-30-10-12-31(13-11-30)24-6-1-2-8-27-24/h19-24,27H,1-18H2,(H2,28,29,33)/t19-,20+,21?,22?,23+,24?/m0/s1
InChIKeyYDCLIPGATBNWJE-AQJPCONWSA-N
XLogP1.99
TPSA62.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.67
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(2R,4S,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 25389331
1-[[(2R,4S,5S)-5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 25389164
1-[[(2R,4S,5S)-5-[(4-methylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 44716393
[4-(5-Amino-3-fluoro-3-propylpiperidin-4-yl)piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 134340009
1,3-Bis[2-fluoro-4-(6-piperazin-1-ylpiperidin-3-yl)cyclohexyl]urea
CID 140656675
1,3-Bis[2-fluoro-4-(2-piperazin-1-ylpiperidin-4-yl)cyclohexyl]urea
CID 140656678
N-butyl-1-propan-2-ylpiperidin-4-amine;4-cyclopropyl-1-propan-2-ylpiperidine;1,2-dimethyl-4-propan-2-ylpiperazine;3,5-dimethyl-1-propan-2-ylpiperidine;1-ethyl-4-propan-2-ylpiperazine;methane;2-methyl-1-propan-2-ylpiperidine;N-methyl-1-propan-2-yl-N-propylpiperidin-4-amine;bis(piperidin-1-yl-(4-propan-2-ylpiperazin-1-yl)methanone);1-propan-2-ylpiperidine;1-propan-2-yl-N-propylpiperidin-4-amine;1-propan-2-yl-3-(trifluoromethyl)piperazine;1,2,6-trimethyl-4-propan-2-ylpiperazine
CID 157462571
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NC[C@H]1C[C@@H]2CCN1C[C@H]2CN1CCN(C2CCCCN2)CC1)NC1CCCC(F)C1.
What is the InChIKey of 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?
The InChIKey is YDCLIPGATBNWJE-AQJPCONWSA-N. The full InChI is InChI=1S/C25H45FN6O/c26-21-4-3-5-22(15-21)29-25(33)28-16-23-14-19-7-9-32(23)18-20(19)17-30-10-12-31(13-11-30)24-6-1-2-8-27-24/h19-24,27H,1-18H2,(H2,28,29,33)/t19-,20+,21?,22?,23+,24?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 464.67 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163148925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).