2-(aminomethylidene)-3-(2-chloro-5-fluorophenyl)imino-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4,4,4-trifluorobutanamide

C18H11Cl2F4N7O — CID 174146868

IUPAC2-(aminomethylidene)-3-(2-chloro-5-fluorophenyl)imino-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4,4,4-trifluorobutanamide
SMILESNC=C(C(=O)Nc1cnc(-n2nccn2)c(Cl)c1)/C(=N/c1cc(F)ccc1Cl)C(F)(F)F
InChIInChI=1S/C18H11Cl2F4N7O/c19-12-2-1-9(21)5-14(12)30-15(18(22,23)24)11(7-25)17(32)29-10-6-13(20)16(26-8-10)31-27-3-4-28-31/h1-8H,25H2,(H,29,32)/b11-7?,30-15-
InChIKeyGRSVVWBSORWQSM-SJZOJIFCSA-N
MW488.23 g/mol
LogP4.22
Rot. Bonds5

About 2-(aminomethylidene)-3-(2-chloro-5-fluorophenyl)imino-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4,4,4-trifluorobutanamide

2-(aminomethylidene)-3-(2-chloro-5-fluorophenyl)imino-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4,4,4-trifluorobutanamide (PubChem CID 174146868) has the molecular formula C18H11Cl2F4N7O and a molecular weight of 488.23 g/mol. Its IUPAC name is 2-(aminomethylidene)-3-(2-chloro-5-fluorophenyl)imino-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound Name2-(aminomethylidene)-3-(2-chloro-5-fluorophenyl)imino-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4,4,4-trifluorobutanamide
PubChem CID174146868
Molecular FormulaC18H11Cl2F4N7O
Molecular Weight488.23 g/mol
Exact Mass487.03
IUPAC Name2-(aminomethylidene)-3-(2-chloro-5-fluorophenyl)imino-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4,4,4-trifluorobutanamide
SMILESNC=C(C(=O)Nc1cnc(-n2nccn2)c(Cl)c1)/C(=N/c1cc(F)ccc1Cl)C(F)(F)F
InChIInChI=1S/C18H11Cl2F4N7O/c19-12-2-1-9(21)5-14(12)30-15(18(22,23)24)11(7-25)17(32)29-10-6-13(20)16(26-8-10)31-27-3-4-28-31/h1-8H,25H2,(H,29,32)/b11-7?,30-15-
InChIKeyGRSVVWBSORWQSM-SJZOJIFCSA-N
XLogP4.22
TPSA111.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.23
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethylidene)-3-(2-chloro-5-fluorophenyl)imino-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4,4,4-trifluorobutanamide?
The IUPAC name of 2-(aminomethylidene)-3-(2-chloro-5-fluorophenyl)imino-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4,4,4-trifluorobutanamide (CID 174146868) is 2-(aminomethylidene)-3-(2-chloro-5-fluorophenyl)imino-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for 2-(aminomethylidene)-3-(2-chloro-5-fluorophenyl)imino-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4,4,4-trifluorobutanamide?
The canonical SMILES for 2-(aminomethylidene)-3-(2-chloro-5-fluorophenyl)imino-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4,4,4-trifluorobutanamide is NC=C(C(=O)Nc1cnc(-n2nccn2)c(Cl)c1)/C(=N/c1cc(F)ccc1Cl)C(F)(F)F.
What is the InChIKey of 2-(aminomethylidene)-3-(2-chloro-5-fluorophenyl)imino-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4,4,4-trifluorobutanamide?
The InChIKey is GRSVVWBSORWQSM-SJZOJIFCSA-N. The full InChI is InChI=1S/C18H11Cl2F4N7O/c19-12-2-1-9(21)5-14(12)30-15(18(22,23)24)11(7-25)17(32)29-10-6-13(20)16(26-8-10)31-27-3-4-28-31/h1-8H,25H2,(H,29,32)/b11-7?,30-15-.
What are the key properties of 2-(aminomethylidene)-3-(2-chloro-5-fluorophenyl)imino-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4,4,4-trifluorobutanamide?
2-(aminomethylidene)-3-(2-chloro-5-fluorophenyl)imino-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4,4,4-trifluorobutanamide has a molecular weight of 488.23 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethylidene)-3-(2-chloro-5-fluorophenyl)imino-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 174146868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).