1-[(3S)-1-acetyl-3-[(3R)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]piperidin-4-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea

C29H35FN8O3 — CID 91399678

About 1-[(3S)-1-acetyl-3-[(3R)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]piperidin-4-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea

1-[(3S)-1-acetyl-3-[(3R)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]piperidin-4-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea (PubChem CID 91399678) has the molecular formula C29H35FN8O3 and a molecular weight of 562.65 g/mol. Its IUPAC name is 1-[(3S)-1-acetyl-3-[(3R)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]piperidin-4-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(3S)-1-acetyl-3-[(3R)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]piperidin-4-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
• PubChem CID: 91399678
• Molecular Formula: C29H35FN8O3
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.28
• IUPAC Name: 1-[(3S)-1-acetyl-3-[(3R)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]piperidin-4-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
• SMILES: CC(=O)N1CCC(NC(=O)Nc2cccc(-c3nnnn3C)c2)[C@@H](C(=O)N2CCC[C@H](Cc3ccc(F)cc3)C2)C1
• InChI: InChI=1S/C29H35FN8O3/c1-19(39)37-14-12-26(32-29(41)31-24-7-3-6-22(16-24)27-33-34-35-36(27)2)25(18-37)28(40)38-13-4-5-21(17-38)15-20-8-10-23(30)11-9-20/h3,6-11,16,21,25-26H,4-5,12-15,17-18H2,1-2H3,(H2,31,32,41)/t21-,25+,26?/m1/s1
• InChIKey: RKXJKXOGKMQBHJ-YUHGSZGMSA-N
• XLogP: 2.86
• TPSA: 125.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-acetyl-3-[(3R)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]piperidin-4-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?

The IUPAC name of 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) is 1-[(3S)-1-acetyl-3-[(3R)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]piperidin-4-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea.

What is the SMILES notation for 1-[(3S)-1-acetyl-3-[(3R)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]piperidin-4-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?

The canonical SMILES for 1-[(3S)-1-acetyl-3-[(3R)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]piperidin-4-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea is CC(=O)N1CCC(NC(=O)Nc2cccc(-c3nnnn3C)c2)[C@@H](C(=O)N2CCC[C@H](Cc3ccc(F)cc3)C2)C1.

What is the InChIKey of 1-[(3S)-1-acetyl-3-[(3R)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]piperidin-4-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?

The InChIKey is RKXJKXOGKMQBHJ-YUHGSZGMSA-N. The full InChI is InChI=1S/C29H35FN8O3/c1-19(39)37-14-12-26(32-29(41)31-24-7-3-6-22(16-24)27-33-34-35-36(27)2)25(18-37)28(40)38-13-4-5-21(17-38)15-20-8-10-23(30)11-9-20/h3,6-11,16,21,25-26H,4-5,12-15,17-18H2,1-2H3,(H2,31,32,41)/t21-,25+,26?/m1/s1.

What are the key properties of 1-[(3S)-1-acetyl-3-[(3R)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]piperidin-4-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?

1-[(3S)-1-acetyl-3-[(3R)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]piperidin-4-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea has a molecular weight of 562.65 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-1-acetyl-3-[(3R)-3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]piperidin-4-yl]-3-[3-(1-methyltetrazol-5-yl)phenyl]urea is sourced from PubChem (CID 91399678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).