4-[(5R)-7,10-dioxo-2-propanoyl-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decan-9-yl]-3-fluorobenzonitrile

C25H22F4N4O3 — CID 146465710

IUPAC4-[(5R)-7,10-dioxo-2-propanoyl-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decan-9-yl]-3-fluorobenzonitrile
SMILESCCC(=O)N1CC[C@@]2(C1)C(=O)N(c1ccc(C#N)cc1F)CC(=O)N2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H22F4N4O3/c1-2-21(34)31-10-9-24(15-31)23(36)32(20-8-5-17(12-30)11-19(20)26)14-22(35)33(24)13-16-3-6-18(7-4-16)25(27,28)29/h3-8,11H,2,9-10,13-15H2,1H3/t24-/m1/s1
InChIKeyGEWVQZVDSUBZSM-XMMPIXPASA-N
MW502.47 g/mol
LogP3.47
Rot. Bonds4

About 4-[(5R)-7,10-dioxo-2-propanoyl-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decan-9-yl]-3-fluorobenzonitrile

4-[(5R)-7,10-dioxo-2-propanoyl-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decan-9-yl]-3-fluorobenzonitrile (PubChem CID 146465710) has the molecular formula C25H22F4N4O3 and a molecular weight of 502.47 g/mol. Its IUPAC name is 4-[(5R)-7,10-dioxo-2-propanoyl-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decan-9-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(5R)-7,10-dioxo-2-propanoyl-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decan-9-yl]-3-fluorobenzonitrile
PubChem CID146465710
Molecular FormulaC25H22F4N4O3
Molecular Weight502.47 g/mol
Exact Mass502.16
IUPAC Name4-[(5R)-7,10-dioxo-2-propanoyl-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decan-9-yl]-3-fluorobenzonitrile
SMILESCCC(=O)N1CC[C@@]2(C1)C(=O)N(c1ccc(C#N)cc1F)CC(=O)N2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H22F4N4O3/c1-2-21(34)31-10-9-24(15-31)23(36)32(20-8-5-17(12-30)11-19(20)26)14-22(35)33(24)13-16-3-6-18(7-4-16)25(27,28)29/h3-8,11H,2,9-10,13-15H2,1H3/t24-/m1/s1
InChIKeyGEWVQZVDSUBZSM-XMMPIXPASA-N
XLogP3.47
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.47
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(5R)-7,10-dioxo-2-propanoyl-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decan-9-yl]-3-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R)-7,10-dioxo-2-propanoyl-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decan-9-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(5R)-7,10-dioxo-2-propanoyl-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decan-9-yl]-3-fluorobenzonitrile (CID 146465710) is 4-[(5R)-7,10-dioxo-2-propanoyl-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decan-9-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(5R)-7,10-dioxo-2-propanoyl-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decan-9-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(5R)-7,10-dioxo-2-propanoyl-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decan-9-yl]-3-fluorobenzonitrile is CCC(=O)N1CC[C@@]2(C1)C(=O)N(c1ccc(C#N)cc1F)CC(=O)N2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[(5R)-7,10-dioxo-2-propanoyl-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decan-9-yl]-3-fluorobenzonitrile?
The InChIKey is GEWVQZVDSUBZSM-XMMPIXPASA-N. The full InChI is InChI=1S/C25H22F4N4O3/c1-2-21(34)31-10-9-24(15-31)23(36)32(20-8-5-17(12-30)11-19(20)26)14-22(35)33(24)13-16-3-6-18(7-4-16)25(27,28)29/h3-8,11H,2,9-10,13-15H2,1H3/t24-/m1/s1.
What are the key properties of 4-[(5R)-7,10-dioxo-2-propanoyl-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decan-9-yl]-3-fluorobenzonitrile?
4-[(5R)-7,10-dioxo-2-propanoyl-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decan-9-yl]-3-fluorobenzonitrile has a molecular weight of 502.47 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R)-7,10-dioxo-2-propanoyl-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decan-9-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 146465710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).