3-[(2-chloro-4-fluorobenzoyl)amino]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide

C29H20ClF10N5O2 — CID 89370699

IUPAC3-[(2-chloro-4-fluorobenzoyl)amino]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(-n2cncn2)c(NC(=O)c2ccc(F)cc2Cl)c1
InChIInChI=1S/C29H20ClF10N5O2/c1-3-15-9-17(26(32,28(35,36)37)27(33,34)29(38,39)40)8-14(2)23(15)44-24(46)16-4-7-22(45-13-41-12-42-45)21(10-16)43-25(47)19-6-5-18(31)11-20(19)30/h4-13H,3H2,1-2H3,(H,43,47)(H,44,46)
InChIKeyLMUQAHDNYRJXBK-UHFFFAOYSA-N
MW695.95 g/mol
LogP8.36
Rot. Bonds8

About 3-[(2-chloro-4-fluorobenzoyl)amino]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide

3-[(2-chloro-4-fluorobenzoyl)amino]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 89370699) has the molecular formula C29H20ClF10N5O2 and a molecular weight of 695.95 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorobenzoyl)amino]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorobenzoyl)amino]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID89370699
Molecular FormulaC29H20ClF10N5O2
Molecular Weight695.95 g/mol
Exact Mass695.11
IUPAC Name3-[(2-chloro-4-fluorobenzoyl)amino]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(-n2cncn2)c(NC(=O)c2ccc(F)cc2Cl)c1
InChIInChI=1S/C29H20ClF10N5O2/c1-3-15-9-17(26(32,28(35,36)37)27(33,34)29(38,39)40)8-14(2)23(15)44-24(46)16-4-7-22(45-13-41-12-42-45)21(10-16)43-25(47)19-6-5-18(31)11-20(19)30/h4-13H,3H2,1-2H3,(H,43,47)(H,44,46)
InChIKeyLMUQAHDNYRJXBK-UHFFFAOYSA-N
XLogP8.36
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.95
LogP ≤ 58.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorobenzoyl)amino]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of 3-[(2-chloro-4-fluorobenzoyl)amino]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide (CID 89370699) is 3-[(2-chloro-4-fluorobenzoyl)amino]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for 3-[(2-chloro-4-fluorobenzoyl)amino]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for 3-[(2-chloro-4-fluorobenzoyl)amino]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide is CCc1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(-n2cncn2)c(NC(=O)c2ccc(F)cc2Cl)c1.
What is the InChIKey of 3-[(2-chloro-4-fluorobenzoyl)amino]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is LMUQAHDNYRJXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF10N5O2/c1-3-15-9-17(26(32,28(35,36)37)27(33,34)29(38,39)40)8-14(2)23(15)44-24(46)16-4-7-22(45-13-41-12-42-45)21(10-16)43-25(47)19-6-5-18(31)11-20(19)30/h4-13H,3H2,1-2H3,(H,43,47)(H,44,46).
What are the key properties of 3-[(2-chloro-4-fluorobenzoyl)amino]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide?
3-[(2-chloro-4-fluorobenzoyl)amino]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 695.95 g/mol, XLogP of 8.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorobenzoyl)amino]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 89370699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).