N-(cyanomethyl)-N-[1-(cyanomethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide

C27H19Cl2F6N7O2 — CID 163397919

IUPACN-(cyanomethyl)-N-[1-(cyanomethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)N(CC#N)c1nc(CCC(F)(F)F)n(CC#N)n1
InChIInChI=1S/C27H19Cl2F6N7O2/c1-15-10-16(21-14-25(44-40-21,27(33,34)35)17-11-18(28)13-19(29)12-17)2-3-20(15)23(43)41(8-6-36)24-38-22(4-5-26(30,31)32)42(39-24)9-7-37/h2-3,10-13H,4-5,8-9,14H2,1H3
InChIKeyPUCBYVWXDJEGFV-UHFFFAOYSA-N
MW658.39 g/mol
LogP6.66
Rot. Bonds8

About N-(cyanomethyl)-N-[1-(cyanomethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide

N-(cyanomethyl)-N-[1-(cyanomethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide (PubChem CID 163397919) has the molecular formula C27H19Cl2F6N7O2 and a molecular weight of 658.39 g/mol. Its IUPAC name is N-(cyanomethyl)-N-[1-(cyanomethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-[1-(cyanomethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide
PubChem CID163397919
Molecular FormulaC27H19Cl2F6N7O2
Molecular Weight658.39 g/mol
Exact Mass657.09
IUPAC NameN-(cyanomethyl)-N-[1-(cyanomethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)N(CC#N)c1nc(CCC(F)(F)F)n(CC#N)n1
InChIInChI=1S/C27H19Cl2F6N7O2/c1-15-10-16(21-14-25(44-40-21,27(33,34)35)17-11-18(28)13-19(29)12-17)2-3-20(15)23(43)41(8-6-36)24-38-22(4-5-26(30,31)32)42(39-24)9-7-37/h2-3,10-13H,4-5,8-9,14H2,1H3
InChIKeyPUCBYVWXDJEGFV-UHFFFAOYSA-N
XLogP6.66
TPSA120.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.39
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-[1-(cyanomethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide?
The IUPAC name of N-(cyanomethyl)-N-[1-(cyanomethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide (CID 163397919) is N-(cyanomethyl)-N-[1-(cyanomethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-(cyanomethyl)-N-[1-(cyanomethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide?
The canonical SMILES for N-(cyanomethyl)-N-[1-(cyanomethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)N(CC#N)c1nc(CCC(F)(F)F)n(CC#N)n1.
What is the InChIKey of N-(cyanomethyl)-N-[1-(cyanomethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide?
The InChIKey is PUCBYVWXDJEGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2F6N7O2/c1-15-10-16(21-14-25(44-40-21,27(33,34)35)17-11-18(28)13-19(29)12-17)2-3-20(15)23(43)41(8-6-36)24-38-22(4-5-26(30,31)32)42(39-24)9-7-37/h2-3,10-13H,4-5,8-9,14H2,1H3.
What are the key properties of N-(cyanomethyl)-N-[1-(cyanomethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide?
N-(cyanomethyl)-N-[1-(cyanomethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide has a molecular weight of 658.39 g/mol, XLogP of 6.66, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-[1-(cyanomethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide is sourced from PubChem (CID 163397919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).