N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-5-oxo-1,4-diazepane-1-carboxamide

C24H30ClF3N4O4 — CID 52913248

About N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-5-oxo-1,4-diazepane-1-carboxamide

N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-5-oxo-1,4-diazepane-1-carboxamide (PubChem CID 52913248) has the molecular formula C24H30ClF3N4O4 and a molecular weight of 530.98 g/mol. Its IUPAC name is N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-5-oxo-1,4-diazepane-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-5-oxo-1,4-diazepane-1-carboxamide
• PubChem CID: 52913248
• Molecular Formula: C24H30ClF3N4O4
• Molecular Weight: 530.98 g/mol
• Exact Mass: 530.19
• IUPAC Name: N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-5-oxo-1,4-diazepane-1-carboxamide
• SMILES: O=C1CCN(C(=O)Nc2ccc(C(F)(F)F)c(Cl)c2)CCN1CCCC(=O)N1CCC2(CC2)[C@H](O)C1
• InChI: InChI=1S/C24H30ClF3N4O4/c25-18-14-16(3-4-17(18)24(26,27)28)29-22(36)31-10-5-21(35)30(12-13-31)9-1-2-20(34)32-11-8-23(6-7-23)19(33)15-32/h3-4,14,19,33H,1-2,5-13,15H2,(H,29,36)/t19-/m1/s1
• InChIKey: GFLPYFFFAVWPKS-LJQANCHMSA-N
• XLogP: 3.58
• TPSA: 93.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.98
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-5-oxo-1,4-diazepane-1-carboxamide?

The IUPAC name of N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-5-oxo-1,4-diazepane-1-carboxamide (CID 52913248) is N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-5-oxo-1,4-diazepane-1-carboxamide.

What is the SMILES notation for N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-5-oxo-1,4-diazepane-1-carboxamide?

The canonical SMILES for N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-5-oxo-1,4-diazepane-1-carboxamide is O=C1CCN(C(=O)Nc2ccc(C(F)(F)F)c(Cl)c2)CCN1CCCC(=O)N1CCC2(CC2)[C@H](O)C1.

What is the InChIKey of N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-5-oxo-1,4-diazepane-1-carboxamide?

The InChIKey is GFLPYFFFAVWPKS-LJQANCHMSA-N. The full InChI is InChI=1S/C24H30ClF3N4O4/c25-18-14-16(3-4-17(18)24(26,27)28)29-22(36)31-10-5-21(35)30(12-13-31)9-1-2-20(34)32-11-8-23(6-7-23)19(33)15-32/h3-4,14,19,33H,1-2,5-13,15H2,(H,29,36)/t19-/m1/s1.

What are the key properties of N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-5-oxo-1,4-diazepane-1-carboxamide?

N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-5-oxo-1,4-diazepane-1-carboxamide has a molecular weight of 530.98 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-5-oxo-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 52913248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).