N-[1-[2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-nitroethenyl]-4-(trifluoromethyl)aniline

C23H22ClF3N6O2 — CID 68810977

IUPACN-[1-[2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-nitroethenyl]-4-(trifluoromethyl)aniline
SMILESCc1nnc(C2CCCN2C(=C[N+](=O)[O-])Nc2ccc(C(F)(F)F)cc2)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H22ClF3N6O2/c1-15-29-30-22(32(15)13-16-4-8-18(24)9-5-16)20-3-2-12-31(20)21(14-33(34)35)28-19-10-6-17(7-11-19)23(25,26)27/h4-11,14,20,28H,2-3,12-13H2,1H3
InChIKeyZEDYQHWSURYPDJ-UHFFFAOYSA-N
MW506.92 g/mol
LogP5.63
Rot. Bonds7

About N-[1-[2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-nitroethenyl]-4-(trifluoromethyl)aniline

N-[1-[2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-nitroethenyl]-4-(trifluoromethyl)aniline (PubChem CID 68810977) has the molecular formula C23H22ClF3N6O2 and a molecular weight of 506.92 g/mol. Its IUPAC name is N-[1-[2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-nitroethenyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[1-[2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-nitroethenyl]-4-(trifluoromethyl)aniline
PubChem CID68810977
Molecular FormulaC23H22ClF3N6O2
Molecular Weight506.92 g/mol
Exact Mass506.14
IUPAC NameN-[1-[2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-nitroethenyl]-4-(trifluoromethyl)aniline
SMILESCc1nnc(C2CCCN2C(=C[N+](=O)[O-])Nc2ccc(C(F)(F)F)cc2)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H22ClF3N6O2/c1-15-29-30-22(32(15)13-16-4-8-18(24)9-5-16)20-3-2-12-31(20)21(14-33(34)35)28-19-10-6-17(7-11-19)23(25,26)27/h4-11,14,20,28H,2-3,12-13H2,1H3
InChIKeyZEDYQHWSURYPDJ-UHFFFAOYSA-N
XLogP5.63
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.92
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-nitroethenyl]-4-(trifluoromethyl)aniline?
The IUPAC name of N-[1-[2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-nitroethenyl]-4-(trifluoromethyl)aniline (CID 68810977) is N-[1-[2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-nitroethenyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[1-[2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-nitroethenyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[1-[2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-nitroethenyl]-4-(trifluoromethyl)aniline is Cc1nnc(C2CCCN2C(=C[N+](=O)[O-])Nc2ccc(C(F)(F)F)cc2)n1Cc1ccc(Cl)cc1.
What is the InChIKey of N-[1-[2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-nitroethenyl]-4-(trifluoromethyl)aniline?
The InChIKey is ZEDYQHWSURYPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N6O2/c1-15-29-30-22(32(15)13-16-4-8-18(24)9-5-16)20-3-2-12-31(20)21(14-33(34)35)28-19-10-6-17(7-11-19)23(25,26)27/h4-11,14,20,28H,2-3,12-13H2,1H3.
What are the key properties of N-[1-[2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-nitroethenyl]-4-(trifluoromethyl)aniline?
N-[1-[2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-nitroethenyl]-4-(trifluoromethyl)aniline has a molecular weight of 506.92 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[4-[(4-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-2-nitroethenyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 68810977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).