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]-4-fluoropyrrolidine-2-carboxamide

C24H21Cl2F4N9O2 — CID 155045868

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]-4-fluoropyrrolidine-2-carboxamide
SMILESO=C(NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3Cl)n2)c1=O)C(F)(F)F)C1CC(F)CN1
InChIInChI=1S/C24H21Cl2F4N9O2/c25-14-5-3-13(4-6-14)20-36-38(11-19-33-12-39(35-19)21-16(26)2-1-7-31-21)23(41)37(20)10-18(24(28,29)30)34-22(40)17-8-15(27)9-32-17/h1-7,12,15,17-18,32H,8-11H2,(H,34,40)
InChIKeyAHZBXISCIKZVCM-UHFFFAOYSA-N
MW614.39 g/mol
LogP2.79
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]-4-fluoropyrrolidine-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]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 155045868) has the molecular formula C24H21Cl2F4N9O2 and a molecular weight of 614.39 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]-4-fluoropyrrolidine-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]-4-fluoropyrrolidine-2-carboxamide
PubChem CID155045868
Molecular FormulaC24H21Cl2F4N9O2
Molecular Weight614.39 g/mol
Exact Mass613.11
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]-4-fluoropyrrolidine-2-carboxamide
SMILESO=C(NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3Cl)n2)c1=O)C(F)(F)F)C1CC(F)CN1
InChIInChI=1S/C24H21Cl2F4N9O2/c25-14-5-3-13(4-6-14)20-36-38(11-19-33-12-39(35-19)21-16(26)2-1-7-31-21)23(41)37(20)10-18(24(28,29)30)34-22(40)17-8-15(27)9-32-17/h1-7,12,15,17-18,32H,8-11H2,(H,34,40)
InChIKeyAHZBXISCIKZVCM-UHFFFAOYSA-N
XLogP2.79
TPSA124.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.39
LogP ≤ 52.79
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]-4-fluoropyrrolidine-2-carboxamide with MolForge

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Related Compounds

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]cyclopentanecarboxamide
CID 161184596
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-3-carboxamide
CID 154621894
tert-butyl (2S,4S)-2-[[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]carbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 142564266
tert-butyl (2S,4S)-2-[[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]carbamoyl]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (2R,4R)-2-[[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]carbamoyl]-4-fluoropyrrolidine-1-carboxylate;methane
CID 159604238
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]-3-iminopropanamide
CID 155055926
N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-1,1-dioxothietane-3-carboxamide
CID 154621902
(2S,4R)-2-[[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 155045861
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]methyl]-2,4,4,4-tetrafluoro-2-methylbutanamide
CID 150671118
N-[3-[3-(4-chlorophenyl)-5-oxo-1-[[1-[3-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]methyl]-1,2,4-triazol-4-yl]-1,1,1-trifluoropropan-2-yl]-2-methylsulfonylacetamide
CID 154621915
N-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]thietane-3-carboxamide
CID 151450238
2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-methylpyridine-3-carboxamide
CID 155071604
N-[2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-3-pyridinyl]-3,3,3-trifluoropropanamide
CID 155071483

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]-4-fluoropyrrolidine-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]-4-fluoropyrrolidine-2-carboxamide (CID 155045868) 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]-4-fluoropyrrolidine-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]-4-fluoropyrrolidine-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]-4-fluoropyrrolidine-2-carboxamide is O=C(NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3Cl)n2)c1=O)C(F)(F)F)C1CC(F)CN1.
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]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is AHZBXISCIKZVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2F4N9O2/c25-14-5-3-13(4-6-14)20-36-38(11-19-33-12-39(35-19)21-16(26)2-1-7-31-21)23(41)37(20)10-18(24(28,29)30)34-22(40)17-8-15(27)9-32-17/h1-7,12,15,17-18,32H,8-11H2,(H,34,40).
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]-4-fluoropyrrolidine-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]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 614.39 g/mol, XLogP of 2.79, 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]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 155045868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).