N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3-methylbutanamide

C27H38FN3O — CID 90686737

IUPACN-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3-methylbutanamide
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(CCC)NC(=O)CC(C)C
InChIInChI=1S/C27H38FN3O/c1-5-6-24(31-26(32)13-18(2)3)14-20-7-8-21-15-25(19(17-29)16-27(20,21)4)30-23-11-9-22(28)10-12-23/h9-12,15,17-20,24,29H,5-8,13-14,16H2,1-4H3,(H,31,32)/b29-17+,30-25+
InChIKeyUFHIECKPQCLXSJ-SVIREBAHSA-N
MW439.62 g/mol
LogP6.63
Rot. Bonds9

About N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3-methylbutanamide

N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3-methylbutanamide (PubChem CID 90686737) has the molecular formula C27H38FN3O and a molecular weight of 439.62 g/mol. Its IUPAC name is N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3-methylbutanamide
PubChem CID90686737
Molecular FormulaC27H38FN3O
Molecular Weight439.62 g/mol
Exact Mass439.30
IUPAC NameN-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3-methylbutanamide
SMILES[H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(CCC)NC(=O)CC(C)C
InChIInChI=1S/C27H38FN3O/c1-5-6-24(31-26(32)13-18(2)3)14-20-7-8-21-15-25(19(17-29)16-27(20,21)4)30-23-11-9-22(28)10-12-23/h9-12,15,17-20,24,29H,5-8,13-14,16H2,1-4H3,(H,31,32)/b29-17+,30-25+
InChIKeyUFHIECKPQCLXSJ-SVIREBAHSA-N
XLogP6.63
TPSA65.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.62
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3-methylbutanamide?
The IUPAC name of N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3-methylbutanamide (CID 90686737) is N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3-methylbutanamide.
What is the SMILES notation for N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3-methylbutanamide?
The canonical SMILES for N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3-methylbutanamide is [H]/N=C/C1CC2(C)C(=C/C1=N\c1ccc(F)cc1)CCC2CC(CCC)NC(=O)CC(C)C.
What is the InChIKey of N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3-methylbutanamide?
The InChIKey is UFHIECKPQCLXSJ-SVIREBAHSA-N. The full InChI is InChI=1S/C27H38FN3O/c1-5-6-24(31-26(32)13-18(2)3)14-20-7-8-21-15-25(19(17-29)16-27(20,21)4)30-23-11-9-22(28)10-12-23/h9-12,15,17-20,24,29H,5-8,13-14,16H2,1-4H3,(H,31,32)/b29-17+,30-25+.
What are the key properties of N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3-methylbutanamide?
N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3-methylbutanamide has a molecular weight of 439.62 g/mol, XLogP of 6.63, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(4-fluorophenyl)imino-6-methanimidoyl-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl]pentan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 90686737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).