N-[4-[3-[(4-fluorophenyl)methoxy]-5-(furan-2-yl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide

C27H18F4N4O3 — CID 42669622

IUPACN-[4-[3-[(4-fluorophenyl)methoxy]-5-(furan-2-yl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(-n2nc(OCc3ccc(F)cc3)nc2-c2ccco2)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H18F4N4O3/c28-20-9-3-17(4-10-20)16-38-26-33-24(23-2-1-15-37-23)35(34-26)22-13-11-21(12-14-22)32-25(36)18-5-7-19(8-6-18)27(29,30)31/h1-15H,16H2,(H,32,36)
InChIKeyONRHXEYZSKQRTG-UHFFFAOYSA-N
MW522.46 g/mol
LogP6.52
Rot. Bonds7

About N-[4-[3-[(4-fluorophenyl)methoxy]-5-(furan-2-yl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide

N-[4-[3-[(4-fluorophenyl)methoxy]-5-(furan-2-yl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 42669622) has the molecular formula C27H18F4N4O3 and a molecular weight of 522.46 g/mol. Its IUPAC name is N-[4-[3-[(4-fluorophenyl)methoxy]-5-(furan-2-yl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[3-[(4-fluorophenyl)methoxy]-5-(furan-2-yl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
PubChem CID42669622
Molecular FormulaC27H18F4N4O3
Molecular Weight522.46 g/mol
Exact Mass522.13
IUPAC NameN-[4-[3-[(4-fluorophenyl)methoxy]-5-(furan-2-yl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(-n2nc(OCc3ccc(F)cc3)nc2-c2ccco2)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H18F4N4O3/c28-20-9-3-17(4-10-20)16-38-26-33-24(23-2-1-15-37-23)35(34-26)22-13-11-21(12-14-22)32-25(36)18-5-7-19(8-6-18)27(29,30)31/h1-15H,16H2,(H,32,36)
InChIKeyONRHXEYZSKQRTG-UHFFFAOYSA-N
XLogP6.52
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.46
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(4-fluorophenyl)methoxy]-5-(furan-2-yl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[3-[(4-fluorophenyl)methoxy]-5-(furan-2-yl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide (CID 42669622) is N-[4-[3-[(4-fluorophenyl)methoxy]-5-(furan-2-yl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[3-[(4-fluorophenyl)methoxy]-5-(furan-2-yl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[3-[(4-fluorophenyl)methoxy]-5-(furan-2-yl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide is O=C(Nc1ccc(-n2nc(OCc3ccc(F)cc3)nc2-c2ccco2)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[4-[3-[(4-fluorophenyl)methoxy]-5-(furan-2-yl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is ONRHXEYZSKQRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F4N4O3/c28-20-9-3-17(4-10-20)16-38-26-33-24(23-2-1-15-37-23)35(34-26)22-13-11-21(12-14-22)32-25(36)18-5-7-19(8-6-18)27(29,30)31/h1-15H,16H2,(H,32,36).
What are the key properties of N-[4-[3-[(4-fluorophenyl)methoxy]-5-(furan-2-yl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide?
N-[4-[3-[(4-fluorophenyl)methoxy]-5-(furan-2-yl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 522.46 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(4-fluorophenyl)methoxy]-5-(furan-2-yl)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 42669622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).