2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide

C31H29Cl2F4N3O4 — CID 25175362

IUPAC2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide
SMILESO=C1Nc2ccc(F)cc2C2(CCN(CCCC(C(=O)NCc3ccc(OC(F)(F)F)cc3)c3ccc(Cl)c(Cl)c3)CC2)O1
InChIInChI=1S/C31H29Cl2F4N3O4/c32-25-9-5-20(16-26(25)33)23(28(41)38-18-19-3-7-22(8-4-19)43-31(35,36)37)2-1-13-40-14-11-30(12-15-40)24-17-21(34)6-10-27(24)39-29(42)44-30/h3-10,16-17,23H,1-2,11-15,18H2,(H,38,41)(H,39,42)
InChIKeyMTQNZRRKIBXMJE-UHFFFAOYSA-N
MW654.49 g/mol
LogP7.76
Rot. Bonds9

About 2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide

2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide (PubChem CID 25175362) has the molecular formula C31H29Cl2F4N3O4 and a molecular weight of 654.49 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide
PubChem CID25175362
Molecular FormulaC31H29Cl2F4N3O4
Molecular Weight654.49 g/mol
Exact Mass653.15
IUPAC Name2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide
SMILESO=C1Nc2ccc(F)cc2C2(CCN(CCCC(C(=O)NCc3ccc(OC(F)(F)F)cc3)c3ccc(Cl)c(Cl)c3)CC2)O1
InChIInChI=1S/C31H29Cl2F4N3O4/c32-25-9-5-20(16-26(25)33)23(28(41)38-18-19-3-7-22(8-4-19)43-31(35,36)37)2-1-13-40-14-11-30(12-15-40)24-17-21(34)6-10-27(24)39-29(42)44-30/h3-10,16-17,23H,1-2,11-15,18H2,(H,38,41)(H,39,42)
InChIKeyMTQNZRRKIBXMJE-UHFFFAOYSA-N
XLogP7.76
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.49
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide (CID 25175362) is 2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide is O=C1Nc2ccc(F)cc2C2(CCN(CCCC(C(=O)NCc3ccc(OC(F)(F)F)cc3)c3ccc(Cl)c(Cl)c3)CC2)O1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide?
The InChIKey is MTQNZRRKIBXMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2F4N3O4/c32-25-9-5-20(16-26(25)33)23(28(41)38-18-19-3-7-22(8-4-19)43-31(35,36)37)2-1-13-40-14-11-30(12-15-40)24-17-21(34)6-10-27(24)39-29(42)44-30/h3-10,16-17,23H,1-2,11-15,18H2,(H,38,41)(H,39,42).
What are the key properties of 2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide?
2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide has a molecular weight of 654.49 g/mol, XLogP of 7.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-5-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide is sourced from PubChem (CID 25175362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).