N-[(2,5-difluorophenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

C27H19F5N4O2 — CID 46100636

IUPACN-[(2,5-difluorophenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccc2oc(CN(Cc3cc(F)ccc3F)C(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)nc2c1
InChIInChI=1S/C27H19F5N4O2/c1-16-7-10-23-22(11-16)34-24(38-23)15-35(14-17-12-18(28)8-9-21(17)29)26(37)20-13-33-36(25(20)27(30,31)32)19-5-3-2-4-6-19/h2-13H,14-15H2,1H3
InChIKeyXZTACDFIFUGORM-UHFFFAOYSA-N
MW526.47 g/mol
LogP6.46
Rot. Bonds6

About N-[(2,5-difluorophenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[(2,5-difluorophenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 46100636) has the molecular formula C27H19F5N4O2 and a molecular weight of 526.47 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID46100636
Molecular FormulaC27H19F5N4O2
Molecular Weight526.47 g/mol
Exact Mass526.14
IUPAC NameN-[(2,5-difluorophenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccc2oc(CN(Cc3cc(F)ccc3F)C(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)nc2c1
InChIInChI=1S/C27H19F5N4O2/c1-16-7-10-23-22(11-16)34-24(38-23)15-35(14-17-12-18(28)8-9-21(17)29)26(37)20-13-33-36(25(20)27(30,31)32)19-5-3-2-4-6-19/h2-13H,14-15H2,1H3
InChIKeyXZTACDFIFUGORM-UHFFFAOYSA-N
XLogP6.46
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.47
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-difluorophenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(2,5-difluorophenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 46100636) is N-[(2,5-difluorophenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(2,5-difluorophenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1ccc2oc(CN(Cc3cc(F)ccc3F)C(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)nc2c1.
What is the InChIKey of N-[(2,5-difluorophenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is XZTACDFIFUGORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F5N4O2/c1-16-7-10-23-22(11-16)34-24(38-23)15-35(14-17-12-18(28)8-9-21(17)29)26(37)20-13-33-36(25(20)27(30,31)32)19-5-3-2-4-6-19/h2-13H,14-15H2,1H3.
What are the key properties of N-[(2,5-difluorophenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(2,5-difluorophenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 526.47 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-difluorophenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 46100636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).