4-[5-(2,8-diazaspiro[4.5]decane-8-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile

C31H31F2N3O2 — CID 135339630

IUPAC4-[5-(2,8-diazaspiro[4.5]decane-8-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile
SMILESCOCCc1ccc(-c2ccc(C(=O)N3CCC4(CCNC4)CC3)cc2-c2ccc(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C31H31F2N3O2/c1-38-15-8-21-2-6-26(29(33)16-21)25-7-5-23(17-27(25)22-3-4-24(19-34)28(32)18-22)30(37)36-13-10-31(11-14-36)9-12-35-20-31/h2-7,16-18,35H,8-15,20H2,1H3
InChIKeyKVSLNKCZLDQGQD-UHFFFAOYSA-N
MW515.60 g/mol
LogP5.58
Rot. Bonds6

About 4-[5-(2,8-diazaspiro[4.5]decane-8-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile

4-[5-(2,8-diazaspiro[4.5]decane-8-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339630) has the molecular formula C31H31F2N3O2 and a molecular weight of 515.60 g/mol. Its IUPAC name is 4-[5-(2,8-diazaspiro[4.5]decane-8-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(2,8-diazaspiro[4.5]decane-8-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile
PubChem CID135339630
Molecular FormulaC31H31F2N3O2
Molecular Weight515.60 g/mol
Exact Mass515.24
IUPAC Name4-[5-(2,8-diazaspiro[4.5]decane-8-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile
SMILESCOCCc1ccc(-c2ccc(C(=O)N3CCC4(CCNC4)CC3)cc2-c2ccc(C#N)c(F)c2)c(F)c1
InChIInChI=1S/C31H31F2N3O2/c1-38-15-8-21-2-6-26(29(33)16-21)25-7-5-23(17-27(25)22-3-4-24(19-34)28(32)18-22)30(37)36-13-10-31(11-14-36)9-12-35-20-31/h2-7,16-18,35H,8-15,20H2,1H3
InChIKeyKVSLNKCZLDQGQD-UHFFFAOYSA-N
XLogP5.58
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.60
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,8-diazaspiro[4.5]decane-8-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-(2,8-diazaspiro[4.5]decane-8-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile (CID 135339630) is 4-[5-(2,8-diazaspiro[4.5]decane-8-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-(2,8-diazaspiro[4.5]decane-8-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-(2,8-diazaspiro[4.5]decane-8-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile is COCCc1ccc(-c2ccc(C(=O)N3CCC4(CCNC4)CC3)cc2-c2ccc(C#N)c(F)c2)c(F)c1.
What is the InChIKey of 4-[5-(2,8-diazaspiro[4.5]decane-8-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile?
The InChIKey is KVSLNKCZLDQGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N3O2/c1-38-15-8-21-2-6-26(29(33)16-21)25-7-5-23(17-27(25)22-3-4-24(19-34)28(32)18-22)30(37)36-13-10-31(11-14-36)9-12-35-20-31/h2-7,16-18,35H,8-15,20H2,1H3.
What are the key properties of 4-[5-(2,8-diazaspiro[4.5]decane-8-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile?
4-[5-(2,8-diazaspiro[4.5]decane-8-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile has a molecular weight of 515.60 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,8-diazaspiro[4.5]decane-8-carbonyl)-2-[2-fluoro-4-(2-methoxyethyl)phenyl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).