1-[(1R,3R)-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxy-5-methylhexan-3-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;bis(1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea);molecular hydrogen

C78H112F3N21O6 — CID 158454361

IUPAC1-[(1R,3R)-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxy-5-methylhexan-3-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;bis(1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea);molecular hydrogen
SMILESCC(C)C[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1.C[C@H](CC(=O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1.C[C@H](CC(=O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C28H38FN7O2.2C25H30FN7O2.7H2/c1-19(2)14-25(31-28(38)30-24-8-4-7-22(16-24)27-32-33-34-35(27)3)17-26(37)36-13-5-6-21(18-36)15-20-9-11-23(29)12-10-20;2*1-17(27-25(35)28-22-7-3-6-20(15-22)24-29-30-31-32(24)2)13-23(34)33-12-4-5-19(16-33)14-18-8-10-21(26)11-9-18;;;;;;;/h4,7-12,16,19,21,25-26,37H,5-6,13-15,17-18H2,1-3H3,(H2,30,31,38);2*3,6-11,15,17,19H,4-5,12-14,16H2,1-2H3,(H2,27,28,35);7*1H/t21-,25+,26+;2*17-,19+;;;;;;;/m011......./s1
InChIKeyHEJRDNUVSUIPCY-ACAPEGCUSA-N
MW1496.89 g/mol
LogP12.73
Rot. Bonds24

About 1-[(1R,3R)-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxy-5-methylhexan-3-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;bis(1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea);molecular hydrogen

1-[(1R,3R)-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxy-5-methylhexan-3-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;bis(1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea);molecular hydrogen (PubChem CID 158454361) has the molecular formula C78H112F3N21O6 and a molecular weight of 1496.89 g/mol. Its IUPAC name is 1-[(1R,3R)-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxy-5-methylhexan-3-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;bis(1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea);molecular hydrogen.

Molecular Properties

Compound Name1-[(1R,3R)-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxy-5-methylhexan-3-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;bis(1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea);molecular hydrogen
PubChem CID158454361
Molecular FormulaC78H112F3N21O6
Molecular Weight1496.89 g/mol
Exact Mass1495.91
IUPAC Name1-[(1R,3R)-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxy-5-methylhexan-3-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;bis(1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea);molecular hydrogen
SMILESCC(C)C[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1.C[C@H](CC(=O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1.C[C@H](CC(=O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C28H38FN7O2.2C25H30FN7O2.7H2/c1-19(2)14-25(31-28(38)30-24-8-4-7-22(16-24)27-32-33-34-35(27)3)17-26(37)36-13-5-6-21(18-36)15-20-9-11-23(29)12-10-20;2*1-17(27-25(35)28-22-7-3-6-20(15-22)24-29-30-31-32(24)2)13-23(34)33-12-4-5-19(16-33)14-18-8-10-21(26)11-9-18;;;;;;;/h4,7-12,16,19,21,25-26,37H,5-6,13-15,17-18H2,1-3H3,(H2,30,31,38);2*3,6-11,15,17,19H,4-5,12-14,16H2,1-2H3,(H2,27,28,35);7*1H/t21-,25+,26+;2*17-,19+;;;;;;;/m011......./s1
InChIKeyHEJRDNUVSUIPCY-ACAPEGCUSA-N
XLogP12.73
TPSA318.28 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001496.89
LogP ≤ 512.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Analyze 1-[(1R,3R)-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxy-5-methylhexan-3-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;bis(1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea);molecular hydrogen with MolForge

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Related Compounds

1-[(1R,3R)-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxy-5-methylhexan-3-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;N-[(1S,3R)-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]butyl]acetamide
CID 157253940
1-[(2S)-1-[tert-butyl(methyl)amino]-4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 90764877
1-[(2R,3R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxybutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 69488792
1-[(3S)-1-acetyl-3-[(3R)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]piperidin-4-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 91399678
1-[3,5-bis(1,3-thiazol-2-yl)phenyl]-3-[(2R,4R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-hydroxybutan-2-yl]urea;1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]-3-[3-methyl-5-(1-methyltetrazol-5-yl)phenyl]urea
CID 162257110
1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393477
1-[4-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 22318281
1-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(1-methyltetrazol-5-yl)-4-piperidin-1-ylphenyl]urea
CID 22393367
1-[[2-[[2-(4-fluorophenyl)ethylamino]methyl]cyclopropyl]methyl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 69112080
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(2S)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxo-1-piperidin-1-ylbutan-2-yl]urea
CID 10187291
1-N-[3-(1-methyltetrazol-5-yl)phenyl]-3-N-phenylpiperidine-1,3-dicarboxamide
CID 47033241
1-(3-acetylphenyl)-3-[1-[(3S)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropyl]urea
CID 10296811

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R)-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxy-5-methylhexan-3-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;bis(1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea);molecular hydrogen?
The IUPAC name of 1-[(1R,3R)-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxy-5-methylhexan-3-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;bis(1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea);molecular hydrogen (CID 158454361) is 1-[(1R,3R)-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxy-5-methylhexan-3-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;bis(1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea);molecular hydrogen.
What is the SMILES notation for 1-[(1R,3R)-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxy-5-methylhexan-3-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;bis(1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea);molecular hydrogen?
The canonical SMILES for 1-[(1R,3R)-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxy-5-methylhexan-3-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;bis(1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea);molecular hydrogen is CC(C)C[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1.C[C@H](CC(=O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1.C[C@H](CC(=O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 1-[(1R,3R)-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxy-5-methylhexan-3-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;bis(1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea);molecular hydrogen?
The InChIKey is HEJRDNUVSUIPCY-ACAPEGCUSA-N. The full InChI is InChI=1S/C28H38FN7O2.2C25H30FN7O2.7H2/c1-19(2)14-25(31-28(38)30-24-8-4-7-22(16-24)27-32-33-34-35(27)3)17-26(37)36-13-5-6-21(18-36)15-20-9-11-23(29)12-10-20;2*1-17(27-25(35)28-22-7-3-6-20(15-22)24-29-30-31-32(24)2)13-23(34)33-12-4-5-19(16-33)14-18-8-10-21(26)11-9-18;;;;;;;/h4,7-12,16,19,21,25-26,37H,5-6,13-15,17-18H2,1-3H3,(H2,30,31,38);2*3,6-11,15,17,19H,4-5,12-14,16H2,1-2H3,(H2,27,28,35);7*1H/t21-,25+,26+;2*17-,19+;;;;;;;/m011......./s1.
What are the key properties of 1-[(1R,3R)-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxy-5-methylhexan-3-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;bis(1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea);molecular hydrogen?
1-[(1R,3R)-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxy-5-methylhexan-3-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;bis(1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea);molecular hydrogen has a molecular weight of 1496.89 g/mol, XLogP of 12.73, 24 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R)-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxy-5-methylhexan-3-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea;bis(1-[(2R)-4-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-oxobutan-2-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea);molecular hydrogen is sourced from PubChem (CID 158454361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).