4-[(1S,7S)-8-[4-fluoro-3-(trifluoromethyl)benzoyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile

C26H16F4N4O3 — CID 70022696

IUPAC4-[(1S,7S)-8-[4-fluoro-3-(trifluoromethyl)benzoyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(N2C(=O)C3[C@@H]4C[C@@H](CN4C(=O)c4ccc(F)c(C(F)(F)F)c4)N3C2=O)c2ccccc12
InChIInChI=1S/C26H16F4N4O3/c27-19-7-5-13(9-18(19)26(28,29)30)23(35)32-12-15-10-21(32)22-24(36)34(25(37)33(15)22)20-8-6-14(11-31)16-3-1-2-4-17(16)20/h1-9,15,21-22H,10,12H2/t15-,21-,22?/m0/s1
InChIKeyCKKPVUOWJGAKIK-NCMGMYTPSA-N
MW508.43 g/mol
LogP4.30
Rot. Bonds2

About 4-[(1S,7S)-8-[4-fluoro-3-(trifluoromethyl)benzoyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile

4-[(1S,7S)-8-[4-fluoro-3-(trifluoromethyl)benzoyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile (PubChem CID 70022696) has the molecular formula C26H16F4N4O3 and a molecular weight of 508.43 g/mol. Its IUPAC name is 4-[(1S,7S)-8-[4-fluoro-3-(trifluoromethyl)benzoyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(1S,7S)-8-[4-fluoro-3-(trifluoromethyl)benzoyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile
PubChem CID70022696
Molecular FormulaC26H16F4N4O3
Molecular Weight508.43 g/mol
Exact Mass508.12
IUPAC Name4-[(1S,7S)-8-[4-fluoro-3-(trifluoromethyl)benzoyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(N2C(=O)C3[C@@H]4C[C@@H](CN4C(=O)c4ccc(F)c(C(F)(F)F)c4)N3C2=O)c2ccccc12
InChIInChI=1S/C26H16F4N4O3/c27-19-7-5-13(9-18(19)26(28,29)30)23(35)32-12-15-10-21(32)22-24(36)34(25(37)33(15)22)20-8-6-14(11-31)16-3-1-2-4-17(16)20/h1-9,15,21-22H,10,12H2/t15-,21-,22?/m0/s1
InChIKeyCKKPVUOWJGAKIK-NCMGMYTPSA-N
XLogP4.30
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.43
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,7S)-8-[4-fluoro-3-(trifluoromethyl)benzoyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(1S,7S)-8-[4-fluoro-3-(trifluoromethyl)benzoyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile (CID 70022696) is 4-[(1S,7S)-8-[4-fluoro-3-(trifluoromethyl)benzoyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(1S,7S)-8-[4-fluoro-3-(trifluoromethyl)benzoyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(1S,7S)-8-[4-fluoro-3-(trifluoromethyl)benzoyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile is N#Cc1ccc(N2C(=O)C3[C@@H]4C[C@@H](CN4C(=O)c4ccc(F)c(C(F)(F)F)c4)N3C2=O)c2ccccc12.
What is the InChIKey of 4-[(1S,7S)-8-[4-fluoro-3-(trifluoromethyl)benzoyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile?
The InChIKey is CKKPVUOWJGAKIK-NCMGMYTPSA-N. The full InChI is InChI=1S/C26H16F4N4O3/c27-19-7-5-13(9-18(19)26(28,29)30)23(35)32-12-15-10-21(32)22-24(36)34(25(37)33(15)22)20-8-6-14(11-31)16-3-1-2-4-17(16)20/h1-9,15,21-22H,10,12H2/t15-,21-,22?/m0/s1.
What are the key properties of 4-[(1S,7S)-8-[4-fluoro-3-(trifluoromethyl)benzoyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile?
4-[(1S,7S)-8-[4-fluoro-3-(trifluoromethyl)benzoyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile has a molecular weight of 508.43 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,7S)-8-[4-fluoro-3-(trifluoromethyl)benzoyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 70022696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).