N-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

C35H42FN5O3 — CID 3940733

About N-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

N-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 3940733) has the molecular formula C35H42FN5O3 and a molecular weight of 599.75 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

• Compound Name: N-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• PubChem CID: 3940733
• Molecular Formula: C35H42FN5O3
• Molecular Weight: 599.75 g/mol
• Exact Mass: 599.33
• IUPAC Name: N-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)N1CCC2(CC1)C(=O)N(CC(=O)NCc1ccc(F)cc1)CN2c1ccccc1
• InChI: InChI=1S/C35H42FN5O3/c1-24(2)29-11-8-12-30(25(3)4)32(29)38-34(44)39-19-17-35(18-20-39)33(43)40(23-41(35)28-9-6-5-7-10-28)22-31(42)37-21-26-13-15-27(36)16-14-26/h5-16,24-25H,17-23H2,1-4H3,(H,37,42)(H,38,44)
• InChIKey: DGWCMKSGEGECPL-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 84.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.75
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (CID 3940733) is N-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is CC(C)c1cccc(C(C)C)c1NC(=O)N1CCC2(CC1)C(=O)N(CC(=O)NCc1ccc(F)cc1)CN2c1ccccc1.

What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The InChIKey is DGWCMKSGEGECPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42FN5O3/c1-24(2)29-11-8-12-30(25(3)4)32(29)38-34(44)39-19-17-35(18-20-39)33(43)40(23-41(35)28-9-6-5-7-10-28)22-31(42)37-21-26-13-15-27(36)16-14-26/h5-16,24-25H,17-23H2,1-4H3,(H,37,42)(H,38,44).

What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

N-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 599.75 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 3940733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).