1-[(1R,2S)-2-[[3-(4-fluorophenyl)propyl-methylamino]methyl]cyclohexyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea

C26H34FN7O — CID 11236950

IUPAC1-[(1R,2S)-2-[[3-(4-fluorophenyl)propyl-methylamino]methyl]cyclohexyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
SMILESCN(CCCc1ccc(F)cc1)C[C@@H]1CCCC[C@H]1NC(=O)Nc1cccc(-c2nnnn2C)c1
InChIInChI=1S/C26H34FN7O/c1-33(16-6-7-19-12-14-22(27)15-13-19)18-21-8-3-4-11-24(21)29-26(35)28-23-10-5-9-20(17-23)25-30-31-32-34(25)2/h5,9-10,12-15,17,21,24H,3-4,6-8,11,16,18H2,1-2H3,(H2,28,29,35)/t21-,24+/m0/s1
InChIKeyADGPNLCKGSWYFU-XUZZJYLKSA-N
MW479.60 g/mol
LogP4.26
Rot. Bonds9

About 1-[(1R,2S)-2-[[3-(4-fluorophenyl)propyl-methylamino]methyl]cyclohexyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea

1-[(1R,2S)-2-[[3-(4-fluorophenyl)propyl-methylamino]methyl]cyclohexyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea (PubChem CID 11236950) has the molecular formula C26H34FN7O and a molecular weight of 479.60 g/mol. Its IUPAC name is 1-[(1R,2S)-2-[[3-(4-fluorophenyl)propyl-methylamino]methyl]cyclohexyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(1R,2S)-2-[[3-(4-fluorophenyl)propyl-methylamino]methyl]cyclohexyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
PubChem CID11236950
Molecular FormulaC26H34FN7O
Molecular Weight479.60 g/mol
Exact Mass479.28
IUPAC Name1-[(1R,2S)-2-[[3-(4-fluorophenyl)propyl-methylamino]methyl]cyclohexyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
SMILESCN(CCCc1ccc(F)cc1)C[C@@H]1CCCC[C@H]1NC(=O)Nc1cccc(-c2nnnn2C)c1
InChIInChI=1S/C26H34FN7O/c1-33(16-6-7-19-12-14-22(27)15-13-19)18-21-8-3-4-11-24(21)29-26(35)28-23-10-5-9-20(17-23)25-30-31-32-34(25)2/h5,9-10,12-15,17,21,24H,3-4,6-8,11,16,18H2,1-2H3,(H2,28,29,35)/t21-,24+/m0/s1
InChIKeyADGPNLCKGSWYFU-XUZZJYLKSA-N
XLogP4.26
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Bms-639623
CID 10050884
1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 10140602
N-[3-ethyl-5-(1-methyl-1H-tetraazol-5-yl)phenyl]-N'-{(1R,2S)-3-[(3S)-3-(4-fluorobenzyl)-1-piperidinyl]-2-hydroxy-1-methylpropyl}urea
CID 10458976
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-[2-(1-methyl-1H-tetrazol-5-yl)-phenyl]-urea
CID 11156406
1-[3,5-Bis-(1-methyl-1H-tetrazol-5-yl)-phenyl]-3-{(1R,2S)-2-[(S)-3-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-urea
CID 11169258
1-((1R,2S)-2-(((S)-3-(4-fluorobenzyl)piperidin-1-yl)methyl)cyclohexyl)-3-(3-(1-methyl-1H-tetrazol-5-yl)phenyl)urea
CID 11272103
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-[4-(1-methyl-1H-tetrazol-5-yl)-phenyl]-urea
CID 11398022
1-{(S)-1-[2-(3-Chloro-phenyl)-ethyl]-piperidin-3-ylmethyl}-3-[3-ethyl-5-(1-methyl-1H-tetrazol-5-yl)-phenyl]-urea
CID 11698698
1-(3-((S)-3-(4-fluorobenzyl)piperidin-1-yl)propyl)-3-(3-methyl-5-(1-methyl-1H-tetrazol-5-yl)phenyl)urea
CID 44289715
1-[3-Bromo-5-(1-methyl-1H-tetrazol-5-yl)-phenyl]-3-{3-[(S)-3-(4-fluoro-benzyl)-piperidin-1-yl]-propyl}-urea
CID 44289910
1-(3-((S)-3-(4-fluorobenzyl)piperidin-1-yl)propyl)-3-(3-(1-methyl-1H-tetrazol-5-yl)phenyl)urea
CID 44289927
1-[3-Ethyl-5-(1-methyl-1H-tetrazol-5-yl)-phenyl]-3-{(S)-1-[2-(4-fluoro-phenyl)-ethyl]-piperidin-3-ylmethyl}-urea
CID 44390838

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-[[3-(4-fluorophenyl)propyl-methylamino]methyl]cyclohexyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
The IUPAC name of 1-[(1R,2S)-2-[[3-(4-fluorophenyl)propyl-methylamino]methyl]cyclohexyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea (CID 11236950) is 1-[(1R,2S)-2-[[3-(4-fluorophenyl)propyl-methylamino]methyl]cyclohexyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[(1R,2S)-2-[[3-(4-fluorophenyl)propyl-methylamino]methyl]cyclohexyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[(1R,2S)-2-[[3-(4-fluorophenyl)propyl-methylamino]methyl]cyclohexyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea is CN(CCCc1ccc(F)cc1)C[C@@H]1CCCC[C@H]1NC(=O)Nc1cccc(-c2nnnn2C)c1.
What is the InChIKey of 1-[(1R,2S)-2-[[3-(4-fluorophenyl)propyl-methylamino]methyl]cyclohexyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
The InChIKey is ADGPNLCKGSWYFU-XUZZJYLKSA-N. The full InChI is InChI=1S/C26H34FN7O/c1-33(16-6-7-19-12-14-22(27)15-13-19)18-21-8-3-4-11-24(21)29-26(35)28-23-10-5-9-20(17-23)25-30-31-32-34(25)2/h5,9-10,12-15,17,21,24H,3-4,6-8,11,16,18H2,1-2H3,(H2,28,29,35)/t21-,24+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-[[3-(4-fluorophenyl)propyl-methylamino]methyl]cyclohexyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
1-[(1R,2S)-2-[[3-(4-fluorophenyl)propyl-methylamino]methyl]cyclohexyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea has a molecular weight of 479.60 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-[[3-(4-fluorophenyl)propyl-methylamino]methyl]cyclohexyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea is sourced from PubChem (CID 11236950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).