N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-3,5-difluoro-N-[(4-fluorophenyl)methyl]benzamide

C22H14ClF3N2O2 — CID 46100598

IUPACN-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-3,5-difluoro-N-[(4-fluorophenyl)methyl]benzamide
SMILESO=C(c1cc(F)cc(F)c1)N(Cc1ccc(F)cc1)Cc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C22H14ClF3N2O2/c23-15-3-6-20-19(9-15)27-21(30-20)12-28(11-13-1-4-16(24)5-2-13)22(29)14-7-17(25)10-18(26)8-14/h1-10H,11-12H2
InChIKeyGTVQVBMVQAGTRL-UHFFFAOYSA-N
MW430.81 g/mol
LogP5.74
Rot. Bonds5

About N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-3,5-difluoro-N-[(4-fluorophenyl)methyl]benzamide

N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-3,5-difluoro-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 46100598) has the molecular formula C22H14ClF3N2O2 and a molecular weight of 430.81 g/mol. Its IUPAC name is N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-3,5-difluoro-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound NameN-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-3,5-difluoro-N-[(4-fluorophenyl)methyl]benzamide
PubChem CID46100598
Molecular FormulaC22H14ClF3N2O2
Molecular Weight430.81 g/mol
Exact Mass430.07
IUPAC NameN-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-3,5-difluoro-N-[(4-fluorophenyl)methyl]benzamide
SMILESO=C(c1cc(F)cc(F)c1)N(Cc1ccc(F)cc1)Cc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C22H14ClF3N2O2/c23-15-3-6-20-19(9-15)27-21(30-20)12-28(11-13-1-4-16(24)5-2-13)22(29)14-7-17(25)10-18(26)8-14/h1-10H,11-12H2
InChIKeyGTVQVBMVQAGTRL-UHFFFAOYSA-N
XLogP5.74
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.81
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-3,4-difluorobenzamide
CID 46099551
4-fluoro-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-N-[(4-methylphenyl)methyl]benzamide
CID 46099622
N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-2-fluorobenzamide
CID 46099550
N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-cyclopentyl-4-fluorobenzamide
CID 92762384
3-chloro-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-N-[(4-methylphenyl)methyl]benzamide
CID 46100582
2,4-dichloro-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-N-[(4-methylphenyl)methyl]benzamide
CID 46099523
6-chloro-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(3-chlorophenyl)methyl]pyridine-3-carboxamide
CID 46099567
2,4-dichloro-N-[(2,5-difluorophenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]benzamide
CID 46099541
3-methyl-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-N-[(4-methylphenyl)methyl]benzamide
CID 46099521
(2S)-N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-2-phenoxypropanamide
CID 92771917
N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-2-propylsulfanylpyridine-3-carboxamide
CID 46100597
methyl 2-[(4-chlorophenyl)methyl-(3,5-difluorobenzoyl)amino]acetate
CID 55802942

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-3,5-difluoro-N-[(4-fluorophenyl)methyl]benzamide?
The IUPAC name of N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-3,5-difluoro-N-[(4-fluorophenyl)methyl]benzamide (CID 46100598) is N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-3,5-difluoro-N-[(4-fluorophenyl)methyl]benzamide.
What is the SMILES notation for N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-3,5-difluoro-N-[(4-fluorophenyl)methyl]benzamide?
The canonical SMILES for N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-3,5-difluoro-N-[(4-fluorophenyl)methyl]benzamide is O=C(c1cc(F)cc(F)c1)N(Cc1ccc(F)cc1)Cc1nc2cc(Cl)ccc2o1.
What is the InChIKey of N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-3,5-difluoro-N-[(4-fluorophenyl)methyl]benzamide?
The InChIKey is GTVQVBMVQAGTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N2O2/c23-15-3-6-20-19(9-15)27-21(30-20)12-28(11-13-1-4-16(24)5-2-13)22(29)14-7-17(25)10-18(26)8-14/h1-10H,11-12H2.
What are the key properties of N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-3,5-difluoro-N-[(4-fluorophenyl)methyl]benzamide?
N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-3,5-difluoro-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 430.81 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-3,5-difluoro-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 46100598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).