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]-2-(methanesulfonamido)acetamide

C22H20Cl2F3N9O4S — CID 142564203

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]-2-(methanesulfonamido)acetamide
SMILESCS(=O)(=O)NCC(=O)NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3Cl)n2)c1=O)C(F)(F)F
InChIInChI=1S/C22H20Cl2F3N9O4S/c1-41(39,40)30-9-18(37)31-16(22(25,26)27)10-34-19(13-4-6-14(23)7-5-13)33-35(21(34)38)11-17-29-12-36(32-17)20-15(24)3-2-8-28-20/h2-8,12,16,30H,9-11H2,1H3,(H,31,37)
InChIKeyPCWMGEPBSLMVKO-UHFFFAOYSA-N
MW634.43 g/mol
LogP1.64
Rot. Bonds10

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]-2-(methanesulfonamido)acetamide

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]-2-(methanesulfonamido)acetamide (PubChem CID 142564203) has the molecular formula C22H20Cl2F3N9O4S and a molecular weight of 634.43 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]-2-(methanesulfonamido)acetamide.

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]-2-(methanesulfonamido)acetamide
PubChem CID142564203
Molecular FormulaC22H20Cl2F3N9O4S
Molecular Weight634.43 g/mol
Exact Mass633.07
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]-2-(methanesulfonamido)acetamide
SMILESCS(=O)(=O)NCC(=O)NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3Cl)n2)c1=O)C(F)(F)F
InChIInChI=1S/C22H20Cl2F3N9O4S/c1-41(39,40)30-9-18(37)31-16(22(25,26)27)10-34-19(13-4-6-14(23)7-5-13)33-35(21(34)38)11-17-29-12-36(32-17)20-15(24)3-2-8-28-20/h2-8,12,16,30H,9-11H2,1H3,(H,31,37)
InChIKeyPCWMGEPBSLMVKO-UHFFFAOYSA-N
XLogP1.64
TPSA158.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.43
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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]-2-(methanesulfonamido)acetamide with MolForge

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Related Compounds

US11149023, Example 63
CID 154621891
US11149023, Example 34
CID 162678028
US11149023, Example 39
CID 162678031
US11149023, Example 61
CID 142564202
US11149023, Example 27
CID 142564204
US11149023, Example 29
CID 142564207
US11149023, Example 69
CID 142564208
US11149023, Example 14
CID 142564209
US11149023, Example 7
CID 142564210
US11149023, Example 18
CID 142564212
US11149023, Example 26
CID 142564213
US11149023, Example 20
CID 142564215

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]-2-(methanesulfonamido)acetamide?
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]-2-(methanesulfonamido)acetamide (CID 142564203) 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]-2-(methanesulfonamido)acetamide.
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]-2-(methanesulfonamido)acetamide?
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]-2-(methanesulfonamido)acetamide is CS(=O)(=O)NCC(=O)NC(Cn1c(-c2ccc(Cl)cc2)nn(Cc2ncn(-c3ncccc3Cl)n2)c1=O)C(F)(F)F.
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]-2-(methanesulfonamido)acetamide?
The InChIKey is PCWMGEPBSLMVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2F3N9O4S/c1-41(39,40)30-9-18(37)31-16(22(25,26)27)10-34-19(13-4-6-14(23)7-5-13)33-35(21(34)38)11-17-29-12-36(32-17)20-15(24)3-2-8-28-20/h2-8,12,16,30H,9-11H2,1H3,(H,31,37).
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]-2-(methanesulfonamido)acetamide?
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]-2-(methanesulfonamido)acetamide has a molecular weight of 634.43 g/mol, XLogP of 1.64, 10 rotatable bonds, 2 hydrogen bond donors, and 11 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]-2-(methanesulfonamido)acetamide is sourced from PubChem (CID 142564203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).