[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylimino]-2-pyridin-4-ylethanehydrazonoyl]-3-pyridinyl]-(2-chlorophenyl)methanone

C28H18ClF6N5O — CID 146751850

IUPAC[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylimino]-2-pyridin-4-ylethanehydrazonoyl]-3-pyridinyl]-(2-chlorophenyl)methanone
SMILESNN=C(/C(=N/Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccncc1)c1ncccc1C(=O)c1ccccc1Cl
InChIInChI=1S/C28H18ClF6N5O/c29-22-6-2-1-4-20(22)26(41)21-5-3-9-38-24(21)25(40-36)23(17-7-10-37-11-8-17)39-15-16-12-18(27(30,31)32)14-19(13-16)28(33,34)35/h1-14H,15,36H2/b39-23+,40-25?
InChIKeySKKMXANFASZCND-KCSHICSKSA-N
MW589.93 g/mol
LogP6.75
Rot. Bonds7

About [2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylimino]-2-pyridin-4-ylethanehydrazonoyl]-3-pyridinyl]-(2-chlorophenyl)methanone

[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylimino]-2-pyridin-4-ylethanehydrazonoyl]-3-pyridinyl]-(2-chlorophenyl)methanone (PubChem CID 146751850) has the molecular formula C28H18ClF6N5O and a molecular weight of 589.93 g/mol. Its IUPAC name is [2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylimino]-2-pyridin-4-ylethanehydrazonoyl]-3-pyridinyl]-(2-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylimino]-2-pyridin-4-ylethanehydrazonoyl]-3-pyridinyl]-(2-chlorophenyl)methanone
PubChem CID146751850
Molecular FormulaC28H18ClF6N5O
Molecular Weight589.93 g/mol
Exact Mass589.11
IUPAC Name[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylimino]-2-pyridin-4-ylethanehydrazonoyl]-3-pyridinyl]-(2-chlorophenyl)methanone
SMILESNN=C(/C(=N/Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccncc1)c1ncccc1C(=O)c1ccccc1Cl
InChIInChI=1S/C28H18ClF6N5O/c29-22-6-2-1-4-20(22)26(41)21-5-3-9-38-24(21)25(40-36)23(17-7-10-37-11-8-17)39-15-16-12-18(27(30,31)32)14-19(13-16)28(33,34)35/h1-14H,15,36H2/b39-23+,40-25?
InChIKeySKKMXANFASZCND-KCSHICSKSA-N
XLogP6.75
TPSA93.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.93
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 [2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylimino]-2-pyridin-4-ylethanehydrazonoyl]-3-pyridinyl]-(2-chlorophenyl)methanone?
The IUPAC name of [2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylimino]-2-pyridin-4-ylethanehydrazonoyl]-3-pyridinyl]-(2-chlorophenyl)methanone (CID 146751850) is [2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylimino]-2-pyridin-4-ylethanehydrazonoyl]-3-pyridinyl]-(2-chlorophenyl)methanone.
What is the SMILES notation for [2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylimino]-2-pyridin-4-ylethanehydrazonoyl]-3-pyridinyl]-(2-chlorophenyl)methanone?
The canonical SMILES for [2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylimino]-2-pyridin-4-ylethanehydrazonoyl]-3-pyridinyl]-(2-chlorophenyl)methanone is NN=C(/C(=N/Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccncc1)c1ncccc1C(=O)c1ccccc1Cl.
What is the InChIKey of [2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylimino]-2-pyridin-4-ylethanehydrazonoyl]-3-pyridinyl]-(2-chlorophenyl)methanone?
The InChIKey is SKKMXANFASZCND-KCSHICSKSA-N. The full InChI is InChI=1S/C28H18ClF6N5O/c29-22-6-2-1-4-20(22)26(41)21-5-3-9-38-24(21)25(40-36)23(17-7-10-37-11-8-17)39-15-16-12-18(27(30,31)32)14-19(13-16)28(33,34)35/h1-14H,15,36H2/b39-23+,40-25?.
What are the key properties of [2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylimino]-2-pyridin-4-ylethanehydrazonoyl]-3-pyridinyl]-(2-chlorophenyl)methanone?
[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylimino]-2-pyridin-4-ylethanehydrazonoyl]-3-pyridinyl]-(2-chlorophenyl)methanone has a molecular weight of 589.93 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylimino]-2-pyridin-4-ylethanehydrazonoyl]-3-pyridinyl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 146751850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).