N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-7,8-difluorooctanamide

C22H25F6N3O — CID 154663641

IUPACN-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-7,8-difluorooctanamide
SMILESNc1c(NC(=O)CCCCCC(F)CF)ccc(NCc2ccc(C(F)(F)F)cc2)c1F
InChIInChI=1S/C22H25F6N3O/c23-12-16(24)4-2-1-3-5-19(32)31-18-11-10-17(20(25)21(18)29)30-13-14-6-8-15(9-7-14)22(26,27)28/h6-11,16,30H,1-5,12-13,29H2,(H,31,32)
InChIKeyQLSKQJKVKGWCAN-UHFFFAOYSA-N
MW461.45 g/mol
LogP6.24
Rot. Bonds11

About N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-7,8-difluorooctanamide

N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-7,8-difluorooctanamide (PubChem CID 154663641) has the molecular formula C22H25F6N3O and a molecular weight of 461.45 g/mol. Its IUPAC name is N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-7,8-difluorooctanamide.

Molecular Properties

Compound NameN-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-7,8-difluorooctanamide
PubChem CID154663641
Molecular FormulaC22H25F6N3O
Molecular Weight461.45 g/mol
Exact Mass461.19
IUPAC NameN-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-7,8-difluorooctanamide
SMILESNc1c(NC(=O)CCCCCC(F)CF)ccc(NCc2ccc(C(F)(F)F)cc2)c1F
InChIInChI=1S/C22H25F6N3O/c23-12-16(24)4-2-1-3-5-19(32)31-18-11-10-17(20(25)21(18)29)30-13-14-6-8-15(9-7-14)22(26,27)28/h6-11,16,30H,1-5,12-13,29H2,(H,31,32)
InChIKeyQLSKQJKVKGWCAN-UHFFFAOYSA-N
XLogP6.24
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.45
LogP ≤ 56.24
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]-6,7-difluoroheptanamide
CID 154663757
N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-9,10-difluorodecanamide
CID 154663635
N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-4-phenylbutanamide
CID 166970035
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-piperidin-1-yl-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]octanamide
CID 154663601
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'-[4-(trifluoromethyl)phenyl]nonanediamide
CID 91365401
7-sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]heptanamide
CID 118721865
3-amino-N-(2-amino-3,4-difluorophenyl)propanamide
CID 110479002

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-7,8-difluorooctanamide?
The IUPAC name of N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-7,8-difluorooctanamide (CID 154663641) is N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-7,8-difluorooctanamide.
What is the SMILES notation for N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-7,8-difluorooctanamide?
The canonical SMILES for N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-7,8-difluorooctanamide is Nc1c(NC(=O)CCCCCC(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]-7,8-difluorooctanamide?
The InChIKey is QLSKQJKVKGWCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F6N3O/c23-12-16(24)4-2-1-3-5-19(32)31-18-11-10-17(20(25)21(18)29)30-13-14-6-8-15(9-7-14)22(26,27)28/h6-11,16,30H,1-5,12-13,29H2,(H,31,32).
What are the key properties of N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-7,8-difluorooctanamide?
N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-7,8-difluorooctanamide has a molecular weight of 461.45 g/mol, XLogP of 6.24, 11 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]-7,8-difluorooctanamide is sourced from PubChem (CID 154663641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).