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]pyrrolidine-2-carboxamide

C24H22Cl2F3N9O2 — CID 142564232

IUPACN-[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]pyrrolidine-2-carboxamide
SMILESO=C(NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3Cl)n2)c1=O)C(F)(F)F)C1CCCN1
InChIInChI=1S/C24H22Cl2F3N9O2/c25-15-7-5-14(6-8-15)20-35-37(12-19-32-13-38(34-19)21-16(26)3-1-10-31-21)23(40)36(20)11-18(24(27,28)29)33-22(39)17-4-2-9-30-17/h1,3,5-8,10,13,17-18,30H,2,4,9,11-12H2,(H,33,39)
InChIKeyLLTRIAGHNROFKP-UHFFFAOYSA-N
MW596.40 g/mol
LogP2.84
Rot. Bonds8

About 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]pyrrolidine-2-carboxamide

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]pyrrolidine-2-carboxamide (PubChem CID 142564232) has the molecular formula C24H22Cl2F3N9O2 and a molecular weight of 596.40 g/mol. Its IUPAC name is 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]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[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]pyrrolidine-2-carboxamide
PubChem CID142564232
Molecular FormulaC24H22Cl2F3N9O2
Molecular Weight596.40 g/mol
Exact Mass595.12
IUPAC NameN-[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]pyrrolidine-2-carboxamide
SMILESO=C(NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3Cl)n2)c1=O)C(F)(F)F)C1CCCN1
InChIInChI=1S/C24H22Cl2F3N9O2/c25-15-7-5-14(6-8-15)20-35-37(12-19-32-13-38(34-19)21-16(26)3-1-10-31-21)23(40)36(20)11-18(24(27,28)29)33-22(39)17-4-2-9-30-17/h1,3,5-8,10,13,17-18,30H,2,4,9,11-12H2,(H,33,39)
InChIKeyLLTRIAGHNROFKP-UHFFFAOYSA-N
XLogP2.84
TPSA124.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.40
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]pyrrolidine-2-carboxamide?
The IUPAC name of 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]pyrrolidine-2-carboxamide (CID 142564232) is 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]pyrrolidine-2-carboxamide.
What is the SMILES notation for 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]pyrrolidine-2-carboxamide?
The canonical SMILES for 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]pyrrolidine-2-carboxamide is O=C(NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3Cl)n2)c1=O)C(F)(F)F)C1CCCN1.
What is the InChIKey of 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]pyrrolidine-2-carboxamide?
The InChIKey is LLTRIAGHNROFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2F3N9O2/c25-15-7-5-14(6-8-15)20-35-37(12-19-32-13-38(34-19)21-16(26)3-1-10-31-21)23(40)36(20)11-18(24(27,28)29)33-22(39)17-4-2-9-30-17/h1,3,5-8,10,13,17-18,30H,2,4,9,11-12H2,(H,33,39).
What are the key properties of 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]pyrrolidine-2-carboxamide?
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]pyrrolidine-2-carboxamide has a molecular weight of 596.40 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142564232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).