N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-4-phenylbutanamide

C24H23F4N3O — CID 166970035

IUPACN-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-4-phenylbutanamide
SMILESNc1c(NC(=O)CCCc2ccccc2)ccc(NCc2ccc(C(F)(F)F)cc2)c1F
InChIInChI=1S/C24H23F4N3O/c25-22-19(30-15-17-9-11-18(12-10-17)24(26,27)28)13-14-20(23(22)29)31-21(32)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,9-14,30H,4,7-8,15,29H2,(H,31,32)
InChIKeyGWYIKMFSNHOCGY-UHFFFAOYSA-N
MW445.46 g/mol
LogP6.00
Rot. Bonds8

About N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-4-phenylbutanamide

N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-4-phenylbutanamide (PubChem CID 166970035) has the molecular formula C24H23F4N3O and a molecular weight of 445.46 g/mol. Its IUPAC name is N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-4-phenylbutanamide
PubChem CID166970035
Molecular FormulaC24H23F4N3O
Molecular Weight445.46 g/mol
Exact Mass445.18
IUPAC NameN-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-4-phenylbutanamide
SMILESNc1c(NC(=O)CCCc2ccccc2)ccc(NCc2ccc(C(F)(F)F)cc2)c1F
InChIInChI=1S/C24H23F4N3O/c25-22-19(30-15-17-9-11-18(12-10-17)24(26,27)28)13-14-20(23(22)29)31-21(32)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,9-14,30H,4,7-8,15,29H2,(H,31,32)
InChIKeyGWYIKMFSNHOCGY-UHFFFAOYSA-N
XLogP6.00
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.46
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-6,7-difluoroheptanamide
CID 154663757
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-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-7-(4-fluorophenyl)heptanamide
CID 154663608
2,3,4-trifluoro-5-(4-phenylbutanoylamino)benzamide
CID 173151709
N-[4-chloro-2-(trifluoromethyl)phenyl]-4-phenylbutanamide
CID 842100
N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-9,10-difluorodecanamide
CID 154663635
3-amino-N-(2-amino-3,4-difluorophenyl)propanamide
CID 110479002
N-[2-(benzylamino)-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 71854296
2,3,4-trifluoro-6-(4-phenylbutanoylamino)benzamide
CID 173151938
N-benzyl-2-fluoro-4-(trifluoromethyl)aniline
CID 103636039
1-N-benzyl-2-fluoro-4-methylbenzene-1,3-diamine
CID 134489841

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-4-phenylbutanamide?
The IUPAC name of N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-4-phenylbutanamide (CID 166970035) is N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-4-phenylbutanamide.
What is the SMILES notation for N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-4-phenylbutanamide?
The canonical SMILES for N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-4-phenylbutanamide is Nc1c(NC(=O)CCCc2ccccc2)ccc(NCc2ccc(C(F)(F)F)cc2)c1F.
What is the InChIKey of N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-4-phenylbutanamide?
The InChIKey is GWYIKMFSNHOCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N3O/c25-22-19(30-15-17-9-11-18(12-10-17)24(26,27)28)13-14-20(23(22)29)31-21(32)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,9-14,30H,4,7-8,15,29H2,(H,31,32).
What are the key properties of N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-4-phenylbutanamide?
N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]-4-phenylbutanamide has a molecular weight of 445.46 g/mol, XLogP of 6.00, 8 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]-4-phenylbutanamide is sourced from PubChem (CID 166970035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).