4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]-N,N,2-trimethylbenzamide

C28H28F2N4O3 — CID 46865431

IUPAC4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]-N,N,2-trimethylbenzamide
SMILESCc1cc(Nc2nc3cccc(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3o2)ccc1C(=O)N(C)C
InChIInChI=1S/C28H28F2N4O3/c1-17-13-19(7-8-20(17)27(35)33(2)3)31-28-32-25-6-4-5-21(26(25)37-28)18-14-23(29)22(24(30)15-18)16-34-9-11-36-12-10-34/h4-8,13-15H,9-12,16H2,1-3H3,(H,31,32)
InChIKeyMBBPTMKXDHVDSS-UHFFFAOYSA-N
MW506.55 g/mol
LogP5.36
Rot. Bonds6

About 4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]-N,N,2-trimethylbenzamide

4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]-N,N,2-trimethylbenzamide (PubChem CID 46865431) has the molecular formula C28H28F2N4O3 and a molecular weight of 506.55 g/mol. Its IUPAC name is 4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]-N,N,2-trimethylbenzamide.

Molecular Properties

Compound Name4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]-N,N,2-trimethylbenzamide
PubChem CID46865431
Molecular FormulaC28H28F2N4O3
Molecular Weight506.55 g/mol
Exact Mass506.21
IUPAC Name4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]-N,N,2-trimethylbenzamide
SMILESCc1cc(Nc2nc3cccc(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3o2)ccc1C(=O)N(C)C
InChIInChI=1S/C28H28F2N4O3/c1-17-13-19(7-8-20(17)27(35)33(2)3)31-28-32-25-6-4-5-21(26(25)37-28)18-14-23(29)22(24(30)15-18)16-34-9-11-36-12-10-34/h4-8,13-15H,9-12,16H2,1-3H3,(H,31,32)
InChIKeyMBBPTMKXDHVDSS-UHFFFAOYSA-N
XLogP5.36
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]-N,N,2-trimethylbenzamide?
The IUPAC name of 4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]-N,N,2-trimethylbenzamide (CID 46865431) is 4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]-N,N,2-trimethylbenzamide.
What is the SMILES notation for 4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]-N,N,2-trimethylbenzamide?
The canonical SMILES for 4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]-N,N,2-trimethylbenzamide is Cc1cc(Nc2nc3cccc(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3o2)ccc1C(=O)N(C)C.
What is the InChIKey of 4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]-N,N,2-trimethylbenzamide?
The InChIKey is MBBPTMKXDHVDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O3/c1-17-13-19(7-8-20(17)27(35)33(2)3)31-28-32-25-6-4-5-21(26(25)37-28)18-14-23(29)22(24(30)15-18)16-34-9-11-36-12-10-34/h4-8,13-15H,9-12,16H2,1-3H3,(H,31,32).
What are the key properties of 4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]-N,N,2-trimethylbenzamide?
4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]-N,N,2-trimethylbenzamide has a molecular weight of 506.55 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]-N,N,2-trimethylbenzamide is sourced from PubChem (CID 46865431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).