2-benzyl-N-[(3,4-dichlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide

C29H29Cl2FN4O2 — CID 11577619

IUPAC2-benzyl-N-[(3,4-dichlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)N1CCC2(CC1)NC(Cc1ccccc1)C(=O)N2Cc1ccccc1F
InChIInChI=1S/C29H29Cl2FN4O2/c30-23-11-10-21(16-24(23)31)18-33-28(38)35-14-12-29(13-15-35)34-26(17-20-6-2-1-3-7-20)27(37)36(29)19-22-8-4-5-9-25(22)32/h1-11,16,26,34H,12-15,17-19H2,(H,33,38)
InChIKeyFCGWMGKRVYRXES-UHFFFAOYSA-N
MW555.48 g/mol
LogP5.38
Rot. Bonds6

About 2-benzyl-N-[(3,4-dichlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide

2-benzyl-N-[(3,4-dichlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 11577619) has the molecular formula C29H29Cl2FN4O2 and a molecular weight of 555.48 g/mol. Its IUPAC name is 2-benzyl-N-[(3,4-dichlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[(3,4-dichlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
PubChem CID11577619
Molecular FormulaC29H29Cl2FN4O2
Molecular Weight555.48 g/mol
Exact Mass554.17
IUPAC Name2-benzyl-N-[(3,4-dichlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)N1CCC2(CC1)NC(Cc1ccccc1)C(=O)N2Cc1ccccc1F
InChIInChI=1S/C29H29Cl2FN4O2/c30-23-11-10-21(16-24(23)31)18-33-28(38)35-14-12-29(13-15-35)34-26(17-20-6-2-1-3-7-20)27(37)36(29)19-22-8-4-5-9-25(22)32/h1-11,16,26,34H,12-15,17-19H2,(H,33,38)
InChIKeyFCGWMGKRVYRXES-UHFFFAOYSA-N
XLogP5.38
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.48
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[(3,4-dichlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of 2-benzyl-N-[(3,4-dichlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide (CID 11577619) is 2-benzyl-N-[(3,4-dichlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for 2-benzyl-N-[(3,4-dichlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for 2-benzyl-N-[(3,4-dichlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide is O=C(NCc1ccc(Cl)c(Cl)c1)N1CCC2(CC1)NC(Cc1ccccc1)C(=O)N2Cc1ccccc1F.
What is the InChIKey of 2-benzyl-N-[(3,4-dichlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide?
The InChIKey is FCGWMGKRVYRXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2FN4O2/c30-23-11-10-21(16-24(23)31)18-33-28(38)35-14-12-29(13-15-35)34-26(17-20-6-2-1-3-7-20)27(37)36(29)19-22-8-4-5-9-25(22)32/h1-11,16,26,34H,12-15,17-19H2,(H,33,38).
What are the key properties of 2-benzyl-N-[(3,4-dichlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide?
2-benzyl-N-[(3,4-dichlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 555.48 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[(3,4-dichlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 11577619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).