1-[3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]phenyl]-3-[2-[(4-fluorophenyl)methyl]-2-azaspiro[5.5]undecan-11-yl]urea

C34H40FN7O — CID 11455998

IUPAC1-[3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]phenyl]-3-[2-[(4-fluorophenyl)methyl]-2-azaspiro[5.5]undecan-11-yl]urea
SMILESCCc1cc(-c2cccc(NC(=O)NC3CCCCC34CCCN(Cc3ccc(F)cc3)C4)c2)cc(-c2nnnn2C)c1
InChIInChI=1S/C34H40FN7O/c1-3-24-18-27(20-28(19-24)32-38-39-40-41(32)2)26-8-6-9-30(21-26)36-33(43)37-31-10-4-5-15-34(31)16-7-17-42(23-34)22-25-11-13-29(35)14-12-25/h6,8-9,11-14,18-21,31H,3-5,7,10,15-17,22-23H2,1-2H3,(H2,36,37,43)
InChIKeyUUWIVYZSNZWCBH-UHFFFAOYSA-N
MW581.74 g/mol
LogP6.59
Rot. Bonds7

About 1-[3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]phenyl]-3-[2-[(4-fluorophenyl)methyl]-2-azaspiro[5.5]undecan-11-yl]urea

1-[3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]phenyl]-3-[2-[(4-fluorophenyl)methyl]-2-azaspiro[5.5]undecan-11-yl]urea (PubChem CID 11455998) has the molecular formula C34H40FN7O and a molecular weight of 581.74 g/mol. Its IUPAC name is 1-[3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]phenyl]-3-[2-[(4-fluorophenyl)methyl]-2-azaspiro[5.5]undecan-11-yl]urea.

Molecular Properties

Compound Name1-[3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]phenyl]-3-[2-[(4-fluorophenyl)methyl]-2-azaspiro[5.5]undecan-11-yl]urea
PubChem CID11455998
Molecular FormulaC34H40FN7O
Molecular Weight581.74 g/mol
Exact Mass581.33
IUPAC Name1-[3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]phenyl]-3-[2-[(4-fluorophenyl)methyl]-2-azaspiro[5.5]undecan-11-yl]urea
SMILESCCc1cc(-c2cccc(NC(=O)NC3CCCCC34CCCN(Cc3ccc(F)cc3)C4)c2)cc(-c2nnnn2C)c1
InChIInChI=1S/C34H40FN7O/c1-3-24-18-27(20-28(19-24)32-38-39-40-41(32)2)26-8-6-9-30(21-26)36-33(43)37-31-10-4-5-15-34(31)16-7-17-42(23-34)22-25-11-13-29(35)14-12-25/h6,8-9,11-14,18-21,31H,3-5,7,10,15-17,22-23H2,1-2H3,(H2,36,37,43)
InChIKeyUUWIVYZSNZWCBH-UHFFFAOYSA-N
XLogP6.59
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.74
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]phenyl]-3-[2-[(4-fluorophenyl)methyl]-2-azaspiro[5.5]undecan-11-yl]urea?
The IUPAC name of 1-[3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]phenyl]-3-[2-[(4-fluorophenyl)methyl]-2-azaspiro[5.5]undecan-11-yl]urea (CID 11455998) is 1-[3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]phenyl]-3-[2-[(4-fluorophenyl)methyl]-2-azaspiro[5.5]undecan-11-yl]urea.
What is the SMILES notation for 1-[3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]phenyl]-3-[2-[(4-fluorophenyl)methyl]-2-azaspiro[5.5]undecan-11-yl]urea?
The canonical SMILES for 1-[3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]phenyl]-3-[2-[(4-fluorophenyl)methyl]-2-azaspiro[5.5]undecan-11-yl]urea is CCc1cc(-c2cccc(NC(=O)NC3CCCCC34CCCN(Cc3ccc(F)cc3)C4)c2)cc(-c2nnnn2C)c1.
What is the InChIKey of 1-[3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]phenyl]-3-[2-[(4-fluorophenyl)methyl]-2-azaspiro[5.5]undecan-11-yl]urea?
The InChIKey is UUWIVYZSNZWCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40FN7O/c1-3-24-18-27(20-28(19-24)32-38-39-40-41(32)2)26-8-6-9-30(21-26)36-33(43)37-31-10-4-5-15-34(31)16-7-17-42(23-34)22-25-11-13-29(35)14-12-25/h6,8-9,11-14,18-21,31H,3-5,7,10,15-17,22-23H2,1-2H3,(H2,36,37,43).
What are the key properties of 1-[3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]phenyl]-3-[2-[(4-fluorophenyl)methyl]-2-azaspiro[5.5]undecan-11-yl]urea?
1-[3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]phenyl]-3-[2-[(4-fluorophenyl)methyl]-2-azaspiro[5.5]undecan-11-yl]urea has a molecular weight of 581.74 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-ethyl-5-(1-methyltetrazol-5-yl)phenyl]phenyl]-3-[2-[(4-fluorophenyl)methyl]-2-azaspiro[5.5]undecan-11-yl]urea is sourced from PubChem (CID 11455998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).