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

C30H38FN11O — CID 11169258

IUPAC1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
SMILESCn1nnnc1-c1cc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIInChI=1S/C30H38FN11O/c1-40-28(34-36-38-40)23-15-24(29-35-37-39-41(29)2)17-26(16-23)32-30(43)33-27-8-4-3-7-22(27)19-42-13-5-6-21(18-42)14-20-9-11-25(31)12-10-20/h9-12,15-17,21-22,27H,3-8,13-14,18-19H2,1-2H3,(H2,32,33,43)/t21-,22-,27+/m0/s1
InChIKeyDRZLAUYXLXUZDX-BCQCSXDESA-N
MW587.71 g/mol
LogP3.84
Rot. Bonds8

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

1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea (PubChem CID 11169258) has the molecular formula C30H38FN11O and a molecular weight of 587.71 g/mol. Its IUPAC name is 1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
PubChem CID11169258
Molecular FormulaC30H38FN11O
Molecular Weight587.71 g/mol
Exact Mass587.32
IUPAC Name1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
SMILESCn1nnnc1-c1cc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIInChI=1S/C30H38FN11O/c1-40-28(34-36-38-40)23-15-24(29-35-37-39-41(29)2)17-26(16-23)32-30(43)33-27-8-4-3-7-22(27)19-42-13-5-6-21(18-42)14-20-9-11-25(31)12-10-20/h9-12,15-17,21-22,27H,3-8,13-14,18-19H2,1-2H3,(H2,32,33,43)/t21-,22-,27+/m0/s1
InChIKeyDRZLAUYXLXUZDX-BCQCSXDESA-N
XLogP3.84
TPSA131.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.71
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
The IUPAC name of 1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea (CID 11169258) is 1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea.
What is the SMILES notation for 1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
The canonical SMILES for 1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea is Cn1nnnc1-c1cc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1.
What is the InChIKey of 1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
The InChIKey is DRZLAUYXLXUZDX-BCQCSXDESA-N. The full InChI is InChI=1S/C30H38FN11O/c1-40-28(34-36-38-40)23-15-24(29-35-37-39-41(29)2)17-26(16-23)32-30(43)33-27-8-4-3-7-22(27)19-42-13-5-6-21(18-42)14-20-9-11-25(31)12-10-20/h9-12,15-17,21-22,27H,3-8,13-14,18-19H2,1-2H3,(H2,32,33,43)/t21-,22-,27+/m0/s1.
What are the key properties of 1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea?
1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea has a molecular weight of 587.71 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(1-methyltetrazol-5-yl)phenyl]-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea is sourced from PubChem (CID 11169258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).