N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-N-[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3-benzoxazol-2-yl]benzamide

C27H18F6N4O3 — CID 177345377

IUPACN-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-N-[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3-benzoxazol-2-yl]benzamide
SMILESCOc1ccc(CN(C(=O)c2cccc(C(F)(F)F)c2)c2nc3cc(-n4cc(C(F)(F)F)cn4)ccc3o2)cc1
InChIInChI=1S/C27H18F6N4O3/c1-39-21-8-5-16(6-9-21)14-36(24(38)17-3-2-4-18(11-17)26(28,29)30)25-35-22-12-20(7-10-23(22)40-25)37-15-19(13-34-37)27(31,32)33/h2-13,15H,14H2,1H3
InChIKeyVMRAUGUEOINYBX-UHFFFAOYSA-N
MW560.45 g/mol
LogP6.91
Rot. Bonds6

About N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-N-[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3-benzoxazol-2-yl]benzamide

N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-N-[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3-benzoxazol-2-yl]benzamide (PubChem CID 177345377) has the molecular formula C27H18F6N4O3 and a molecular weight of 560.45 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-N-[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3-benzoxazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-N-[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3-benzoxazol-2-yl]benzamide
PubChem CID177345377
Molecular FormulaC27H18F6N4O3
Molecular Weight560.45 g/mol
Exact Mass560.13
IUPAC NameN-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-N-[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3-benzoxazol-2-yl]benzamide
SMILESCOc1ccc(CN(C(=O)c2cccc(C(F)(F)F)c2)c2nc3cc(-n4cc(C(F)(F)F)cn4)ccc3o2)cc1
InChIInChI=1S/C27H18F6N4O3/c1-39-21-8-5-16(6-9-21)14-36(24(38)17-3-2-4-18(11-17)26(28,29)30)25-35-22-12-20(7-10-23(22)40-25)37-15-19(13-34-37)27(31,32)33/h2-13,15H,14H2,1H3
InChIKeyVMRAUGUEOINYBX-UHFFFAOYSA-N
XLogP6.91
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.45
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-N-[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3-benzoxazol-2-yl]benzamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-N-[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3-benzoxazol-2-yl]benzamide (CID 177345377) is N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-N-[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3-benzoxazol-2-yl]benzamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-N-[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3-benzoxazol-2-yl]benzamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-N-[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3-benzoxazol-2-yl]benzamide is COc1ccc(CN(C(=O)c2cccc(C(F)(F)F)c2)c2nc3cc(-n4cc(C(F)(F)F)cn4)ccc3o2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-N-[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3-benzoxazol-2-yl]benzamide?
The InChIKey is VMRAUGUEOINYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F6N4O3/c1-39-21-8-5-16(6-9-21)14-36(24(38)17-3-2-4-18(11-17)26(28,29)30)25-35-22-12-20(7-10-23(22)40-25)37-15-19(13-34-37)27(31,32)33/h2-13,15H,14H2,1H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-N-[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3-benzoxazol-2-yl]benzamide?
N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-N-[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3-benzoxazol-2-yl]benzamide has a molecular weight of 560.45 g/mol, XLogP of 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-N-[5-[4-(trifluoromethyl)pyrazol-1-yl]-1,3-benzoxazol-2-yl]benzamide is sourced from PubChem (CID 177345377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).