N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-6,7-difluoroheptanamide

C21H23F6N3O — CID 154663757

IUPACN-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-6,7-difluoroheptanamide
SMILESNc1c(NC(=O)CCCCC(F)CF)ccc(NCc2ccc(C(F)(F)F)cc2)c1F
InChIInChI=1S/C21H23F6N3O/c22-11-15(23)3-1-2-4-18(31)30-17-10-9-16(19(24)20(17)28)29-12-13-5-7-14(8-6-13)21(25,26)27/h5-10,15,29H,1-4,11-12,28H2,(H,30,31)
InChIKeyBFEAKSCJIYYIII-UHFFFAOYSA-N
MW447.42 g/mol
LogP5.85
Rot. Bonds10

About N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-6,7-difluoroheptanamide

N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-6,7-difluoroheptanamide (PubChem CID 154663757) has the molecular formula C21H23F6N3O and a molecular weight of 447.42 g/mol. Its IUPAC name is N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-6,7-difluoroheptanamide.

Molecular Properties

Compound NameN-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-6,7-difluoroheptanamide
PubChem CID154663757
Molecular FormulaC21H23F6N3O
Molecular Weight447.42 g/mol
Exact Mass447.17
IUPAC NameN-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-6,7-difluoroheptanamide
SMILESNc1c(NC(=O)CCCCC(F)CF)ccc(NCc2ccc(C(F)(F)F)cc2)c1F
InChIInChI=1S/C21H23F6N3O/c22-11-15(23)3-1-2-4-18(31)30-17-10-9-16(19(24)20(17)28)29-12-13-5-7-14(8-6-13)21(25,26)27/h5-10,15,29H,1-4,11-12,28H2,(H,30,31)
InChIKeyBFEAKSCJIYYIII-UHFFFAOYSA-N
XLogP5.85
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.42
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-9,10-difluorodecanamide
CID 154663732
N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-7,8-difluorooctanamide
CID 154663641
N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-4-phenylbutanamide
CID 166970035
N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-9,10-difluorodecanamide
CID 154663635
N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-7-(4-fluorophenyl)heptanamide
CID 154663608
9,10-difluoro-N-[4-[(4-hydroxyphenyl)methylamino]phenyl]decanamide
CID 154663636
N-[2-fluoro-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]butanamide
CID 10066693
ethyl N-[2-amino-3-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
CID 146202085
N-[2-piperidin-1-yl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]octanamide
CID 154663601
3-amino-N-(2-amino-3,4-difluorophenyl)propanamide
CID 110479002
6-oxo-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 62880956
4-cyclohexyl-N-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]butanamide
CID 154663741

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-6,7-difluoroheptanamide?
The IUPAC name of N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-6,7-difluoroheptanamide (CID 154663757) is N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-6,7-difluoroheptanamide.
What is the SMILES notation for N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-6,7-difluoroheptanamide?
The canonical SMILES for N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-6,7-difluoroheptanamide is Nc1c(NC(=O)CCCCC(F)CF)ccc(NCc2ccc(C(F)(F)F)cc2)c1F.
What is the InChIKey of N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-6,7-difluoroheptanamide?
The InChIKey is BFEAKSCJIYYIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F6N3O/c22-11-15(23)3-1-2-4-18(31)30-17-10-9-16(19(24)20(17)28)29-12-13-5-7-14(8-6-13)21(25,26)27/h5-10,15,29H,1-4,11-12,28H2,(H,30,31).
What are the key properties of N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-6,7-difluoroheptanamide?
N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-6,7-difluoroheptanamide has a molecular weight of 447.42 g/mol, XLogP of 5.85, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-6,7-difluoroheptanamide is sourced from PubChem (CID 154663757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).