3-(3-chloro-2-fluorophenyl)-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]-8,8-dimethyl-1-azaspiro[4.5]decane-4-carboxamide

C25H29Cl2FN2O — CID 146200735

IUPAC3-(3-chloro-2-fluorophenyl)-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]-8,8-dimethyl-1-azaspiro[4.5]decane-4-carboxamide
SMILESC#C/C=C\C(Cl)=C/CNC(=O)C1C(c2cccc(Cl)c2F)CNC12CCC(C)(C)CC2
InChIInChI=1S/C25H29Cl2FN2O/c1-4-5-7-17(26)10-15-29-23(31)21-19(18-8-6-9-20(27)22(18)28)16-30-25(21)13-11-24(2,3)12-14-25/h1,5-10,19,21,30H,11-16H2,2-3H3,(H,29,31)/b7-5-,17-10+
InChIKeyZJWDQZBDTQTOFO-HXUVOAHHSA-N
MW463.42 g/mol
LogP5.55
Rot. Bonds5

About 3-(3-chloro-2-fluorophenyl)-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]-8,8-dimethyl-1-azaspiro[4.5]decane-4-carboxamide

3-(3-chloro-2-fluorophenyl)-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]-8,8-dimethyl-1-azaspiro[4.5]decane-4-carboxamide (PubChem CID 146200735) has the molecular formula C25H29Cl2FN2O and a molecular weight of 463.42 g/mol. Its IUPAC name is 3-(3-chloro-2-fluorophenyl)-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]-8,8-dimethyl-1-azaspiro[4.5]decane-4-carboxamide.

Molecular Properties

Compound Name3-(3-chloro-2-fluorophenyl)-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]-8,8-dimethyl-1-azaspiro[4.5]decane-4-carboxamide
PubChem CID146200735
Molecular FormulaC25H29Cl2FN2O
Molecular Weight463.42 g/mol
Exact Mass462.16
IUPAC Name3-(3-chloro-2-fluorophenyl)-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]-8,8-dimethyl-1-azaspiro[4.5]decane-4-carboxamide
SMILESC#C/C=C\C(Cl)=C/CNC(=O)C1C(c2cccc(Cl)c2F)CNC12CCC(C)(C)CC2
InChIInChI=1S/C25H29Cl2FN2O/c1-4-5-7-17(26)10-15-29-23(31)21-19(18-8-6-9-20(27)22(18)28)16-30-25(21)13-11-24(2,3)12-14-25/h1,5-10,19,21,30H,11-16H2,2-3H3,(H,29,31)/b7-5-,17-10+
InChIKeyZJWDQZBDTQTOFO-HXUVOAHHSA-N
XLogP5.55
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.42
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluorophenyl)-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]-8,8-dimethyl-1-azaspiro[4.5]decane-4-carboxamide?
The IUPAC name of 3-(3-chloro-2-fluorophenyl)-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]-8,8-dimethyl-1-azaspiro[4.5]decane-4-carboxamide (CID 146200735) is 3-(3-chloro-2-fluorophenyl)-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]-8,8-dimethyl-1-azaspiro[4.5]decane-4-carboxamide.
What is the SMILES notation for 3-(3-chloro-2-fluorophenyl)-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]-8,8-dimethyl-1-azaspiro[4.5]decane-4-carboxamide?
The canonical SMILES for 3-(3-chloro-2-fluorophenyl)-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]-8,8-dimethyl-1-azaspiro[4.5]decane-4-carboxamide is C#C/C=C\C(Cl)=C/CNC(=O)C1C(c2cccc(Cl)c2F)CNC12CCC(C)(C)CC2.
What is the InChIKey of 3-(3-chloro-2-fluorophenyl)-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]-8,8-dimethyl-1-azaspiro[4.5]decane-4-carboxamide?
The InChIKey is ZJWDQZBDTQTOFO-HXUVOAHHSA-N. The full InChI is InChI=1S/C25H29Cl2FN2O/c1-4-5-7-17(26)10-15-29-23(31)21-19(18-8-6-9-20(27)22(18)28)16-30-25(21)13-11-24(2,3)12-14-25/h1,5-10,19,21,30H,11-16H2,2-3H3,(H,29,31)/b7-5-,17-10+.
What are the key properties of 3-(3-chloro-2-fluorophenyl)-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]-8,8-dimethyl-1-azaspiro[4.5]decane-4-carboxamide?
3-(3-chloro-2-fluorophenyl)-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]-8,8-dimethyl-1-azaspiro[4.5]decane-4-carboxamide has a molecular weight of 463.42 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-fluorophenyl)-N-[(2E,4Z)-3-chlorohepta-2,4-dien-6-ynyl]-8,8-dimethyl-1-azaspiro[4.5]decane-4-carboxamide is sourced from PubChem (CID 146200735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).