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

C55H73F2N15O4 — CID 157253940

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;N-[(1S,3R)-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]butyl]acetamide
SMILESCC(=O)N[C@H](C[C@@H](C)NC(=O)Nc1cccc(-c2nnnn2C)c1)N1CCC[C@@H](Cc2ccc(F)cc2)C1.CC(C)C[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1
InChIInChI=1S/C28H38FN7O2.C27H35FN8O2/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;1-18(29-27(38)31-24-8-4-7-22(16-24)26-32-33-34-35(26)3)14-25(30-19(2)37)36-13-5-6-21(17-36)15-20-9-11-23(28)12-10-20/h4,7-12,16,19,21,25-26,37H,5-6,13-15,17-18H2,1-3H3,(H2,30,31,38);4,7-12,16,18,21,25H,5-6,13-15,17H2,1-3H3,(H,30,37)(H2,29,31,38)/t21-,25+,26+;18-,21+,25+/m01/s1
InChIKeyAWQWDQDSCHWOKR-LVRGNVTDSA-N
MW1046.29 g/mol
LogP7.55
Rot. Bonds19

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;N-[(1S,3R)-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]butyl]acetamide

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 (PubChem CID 157253940) has the molecular formula C55H73F2N15O4 and a molecular weight of 1046.29 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;N-[(1S,3R)-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]butyl]acetamide.

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;N-[(1S,3R)-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]butyl]acetamide
PubChem CID157253940
Molecular FormulaC55H73F2N15O4
Molecular Weight1046.29 g/mol
Exact Mass1045.59
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;N-[(1S,3R)-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]butyl]acetamide
SMILESCC(=O)N[C@H](C[C@@H](C)NC(=O)Nc1cccc(-c2nnnn2C)c1)N1CCC[C@@H](Cc2ccc(F)cc2)C1.CC(C)C[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1
InChIInChI=1S/C28H38FN7O2.C27H35FN8O2/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;1-18(29-27(38)31-24-8-4-7-22(16-24)26-32-33-34-35(26)3)14-25(30-19(2)37)36-13-5-6-21(17-36)15-20-9-11-23(28)12-10-20/h4,7-12,16,19,21,25-26,37H,5-6,13-15,17-18H2,1-3H3,(H2,30,31,38);4,7-12,16,18,21,25H,5-6,13-15,17H2,1-3H3,(H,30,37)(H2,29,31,38)/t21-,25+,26+;18-,21+,25+/m01/s1
InChIKeyAWQWDQDSCHWOKR-LVRGNVTDSA-N
XLogP7.55
TPSA225.27 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001046.29
LogP ≤ 57.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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;N-[(1S,3R)-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]butyl]acetamide 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;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
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-[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-[(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-[(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-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
4-(4-fluorophenyl)-N-[3-(1-methyltetrazol-5-yl)phenyl]-4-oxobutanamide
CID 26124801
1-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-3-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]urea
CID 51945692
1-(3-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393401

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;N-[(1S,3R)-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]butyl]acetamide?
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;N-[(1S,3R)-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]butyl]acetamide (CID 157253940) 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;N-[(1S,3R)-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]butyl]acetamide.
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;N-[(1S,3R)-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]butyl]acetamide?
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;N-[(1S,3R)-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]butyl]acetamide is CC(=O)N[C@H](C[C@@H](C)NC(=O)Nc1cccc(-c2nnnn2C)c1)N1CCC[C@@H](Cc2ccc(F)cc2)C1.CC(C)C[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1.
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;N-[(1S,3R)-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]butyl]acetamide?
The InChIKey is AWQWDQDSCHWOKR-LVRGNVTDSA-N. The full InChI is InChI=1S/C28H38FN7O2.C27H35FN8O2/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;1-18(29-27(38)31-24-8-4-7-22(16-24)26-32-33-34-35(26)3)14-25(30-19(2)37)36-13-5-6-21(17-36)15-20-9-11-23(28)12-10-20/h4,7-12,16,19,21,25-26,37H,5-6,13-15,17-18H2,1-3H3,(H2,30,31,38);4,7-12,16,18,21,25H,5-6,13-15,17H2,1-3H3,(H,30,37)(H2,29,31,38)/t21-,25+,26+;18-,21+,25+/m01/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;N-[(1S,3R)-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]butyl]acetamide?
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 has a molecular weight of 1046.29 g/mol, XLogP of 7.55, 19 rotatable bonds, 6 hydrogen bond donors, and 14 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;N-[(1S,3R)-1-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]butyl]acetamide is sourced from PubChem (CID 157253940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).