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

C30H41FN8O2 — CID 90764877

About 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

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 (PubChem CID 90764877) has the molecular formula C30H41FN8O2 and a molecular weight of 564.71 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 90764877
• Molecular Formula: C30H41FN8O2
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.33
• IUPAC Name: 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
• SMILES: CN(C[C@H](CC(=O)N1CCCC(Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1)C(C)(C)C
• InChI: InChI=1S/C30H41FN8O2/c1-30(2,3)37(4)20-26(33-29(41)32-25-10-6-9-23(17-25)28-34-35-36-38(28)5)18-27(40)39-15-7-8-22(19-39)16-21-11-13-24(31)14-12-21/h6,9-14,17,22,26H,7-8,15-16,18-20H2,1-5H3,(H2,32,33,41)/t22?,26-/m0/s1
• InChIKey: BJTVMRSJSMPPRD-XGCAABAXSA-N
• XLogP: 4.11
• TPSA: 108.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.71
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN(C[C@H](CC(=O)N1CCCC(Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1)C(C)(C)C.

What is the InChIKey of 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?

The InChIKey is BJTVMRSJSMPPRD-XGCAABAXSA-N. The full InChI is InChI=1S/C30H41FN8O2/c1-30(2,3)37(4)20-26(33-29(41)32-25-10-6-9-23(17-25)28-34-35-36-38(28)5)18-27(40)39-15-7-8-22(19-39)16-21-11-13-24(31)14-12-21/h6,9-14,17,22,26H,7-8,15-16,18-20H2,1-5H3,(H2,32,33,41)/t22?,26-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 564.71 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 90764877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).