1-amino-N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]cyclobutane-1-carboxamide

C24H22Cl2F3N9O2 — CID 142564207

IUPAC1-amino-N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]cyclobutane-1-carboxamide
SMILESNC1(C(=O)NC(Cn2c(-c3ccc(Cl)cc3)nn(Cc3ncn(-c4ncccc4Cl)n3)c2=O)C(F)(F)F)CCC1
InChIInChI=1S/C24H22Cl2F3N9O2/c25-15-6-4-14(5-7-15)19-35-37(12-18-32-13-38(34-18)20-16(26)3-1-10-31-20)22(40)36(19)11-17(24(27,28)29)33-21(39)23(30)8-2-9-23/h1,3-7,10,13,17H,2,8-9,11-12,30H2,(H,33,39)
InChIKeyVDUORTCBRAITLJ-UHFFFAOYSA-N
MW596.40 g/mol
LogP2.97
Rot. Bonds8

About 1-amino-N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]cyclobutane-1-carboxamide

1-amino-N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]cyclobutane-1-carboxamide (PubChem CID 142564207) has the molecular formula C24H22Cl2F3N9O2 and a molecular weight of 596.40 g/mol. Its IUPAC name is 1-amino-N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-amino-N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]cyclobutane-1-carboxamide
PubChem CID142564207
Molecular FormulaC24H22Cl2F3N9O2
Molecular Weight596.40 g/mol
Exact Mass595.12
IUPAC Name1-amino-N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]cyclobutane-1-carboxamide
SMILESNC1(C(=O)NC(Cn2c(-c3ccc(Cl)cc3)nn(Cc3ncn(-c4ncccc4Cl)n3)c2=O)C(F)(F)F)CCC1
InChIInChI=1S/C24H22Cl2F3N9O2/c25-15-6-4-14(5-7-15)19-35-37(12-18-32-13-38(34-18)20-16(26)3-1-10-31-20)22(40)36(19)11-17(24(27,28)29)33-21(39)23(30)8-2-9-23/h1,3-7,10,13,17H,2,8-9,11-12,30H2,(H,33,39)
InChIKeyVDUORTCBRAITLJ-UHFFFAOYSA-N
XLogP2.97
TPSA138.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.40
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-amino-N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]cyclobutane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]cyclobutane-1-carboxamide?
The IUPAC name of 1-amino-N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]cyclobutane-1-carboxamide (CID 142564207) is 1-amino-N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-amino-N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-amino-N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]cyclobutane-1-carboxamide is NC1(C(=O)NC(Cn2c(-c3ccc(Cl)cc3)nn(Cc3ncn(-c4ncccc4Cl)n3)c2=O)C(F)(F)F)CCC1.
What is the InChIKey of 1-amino-N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]cyclobutane-1-carboxamide?
The InChIKey is VDUORTCBRAITLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2F3N9O2/c25-15-6-4-14(5-7-15)19-35-37(12-18-32-13-38(34-18)20-16(26)3-1-10-31-20)22(40)36(19)11-17(24(27,28)29)33-21(39)23(30)8-2-9-23/h1,3-7,10,13,17H,2,8-9,11-12,30H2,(H,33,39).
What are the key properties of 1-amino-N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]cyclobutane-1-carboxamide?
1-amino-N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]cyclobutane-1-carboxamide has a molecular weight of 596.40 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[3-[3-(4-chlorophenyl)-1-[[1-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]methyl]-5-oxo-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 142564207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).