N-[[3-[2-(difluoroamino)-2,2-difluoroacetyl]-5-fluorophenyl]-(4-fluorophenyl)methyl]-4,4,4-trifluorobutanamide

C19H13F9N2O2 — CID 143471951

IUPACN-[[3-[2-(difluoroamino)-2,2-difluoroacetyl]-5-fluorophenyl]-(4-fluorophenyl)methyl]-4,4,4-trifluorobutanamide
SMILESO=C(CCC(F)(F)F)NC(c1ccc(F)cc1)c1cc(F)cc(C(=O)C(F)(F)N(F)F)c1
InChIInChI=1S/C19H13F9N2O2/c20-13-3-1-10(2-4-13)16(29-15(31)5-6-18(22,23)24)11-7-12(9-14(21)8-11)17(32)19(25,26)30(27)28/h1-4,7-9,16H,5-6H2,(H,29,31)
InChIKeyRKUUKHWVFWDZMN-UHFFFAOYSA-N
MW472.31 g/mol
LogP5.36
Rot. Bonds8

About N-[[3-[2-(difluoroamino)-2,2-difluoroacetyl]-5-fluorophenyl]-(4-fluorophenyl)methyl]-4,4,4-trifluorobutanamide

N-[[3-[2-(difluoroamino)-2,2-difluoroacetyl]-5-fluorophenyl]-(4-fluorophenyl)methyl]-4,4,4-trifluorobutanamide (PubChem CID 143471951) has the molecular formula C19H13F9N2O2 and a molecular weight of 472.31 g/mol. Its IUPAC name is N-[[3-[2-(difluoroamino)-2,2-difluoroacetyl]-5-fluorophenyl]-(4-fluorophenyl)methyl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-[[3-[2-(difluoroamino)-2,2-difluoroacetyl]-5-fluorophenyl]-(4-fluorophenyl)methyl]-4,4,4-trifluorobutanamide
PubChem CID143471951
Molecular FormulaC19H13F9N2O2
Molecular Weight472.31 g/mol
Exact Mass472.08
IUPAC NameN-[[3-[2-(difluoroamino)-2,2-difluoroacetyl]-5-fluorophenyl]-(4-fluorophenyl)methyl]-4,4,4-trifluorobutanamide
SMILESO=C(CCC(F)(F)F)NC(c1ccc(F)cc1)c1cc(F)cc(C(=O)C(F)(F)N(F)F)c1
InChIInChI=1S/C19H13F9N2O2/c20-13-3-1-10(2-4-13)16(29-15(31)5-6-18(22,23)24)11-7-12(9-14(21)8-11)17(32)19(25,26)30(27)28/h1-4,7-9,16H,5-6H2,(H,29,31)
InChIKeyRKUUKHWVFWDZMN-UHFFFAOYSA-N
XLogP5.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.31
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

N-[2-amino-1-(4-fluorophenyl)-2-oxoethyl]-4,4,4-trifluorobutanamide
CID 75508909
3-amino-4,4,4-trifluoro-N-[(R)-(4-fluorophenyl)-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]butanamide
CID 89360076
3-(3,4-difluorophenyl)-N-[(4-fluorophenyl)-phenylmethyl]propanamide
CID 55609022
3-(1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)-phenylmethyl]propanamide
CID 55583655
N-[(4-fluorophenyl)-phenylmethyl]-2-methoxyacetamide
CID 47161833
4-fluoro-N-[2-[[(3-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]benzamide;4-fluoro-N-[2-[[(4-methylphenyl)-[3-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]benzamide
CID 158545251
2-(2-chlorophenyl)-N-[(4-fluorophenyl)-phenylmethyl]acetamide
CID 55583548
N-[bis(4-fluorophenyl)methyl]-2-(2-methoxyethylamino)acetamide
CID 119748317
(3S)-3-phenyl-3-(4,4,4-trifluorobutanoylamino)propanoic acid
CID 94831306
N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 44764660
[(3,5-difluorophenyl)-(4-fluorophenyl)methyl]hydrazine
CID 105192791
N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-2-phenylacetamide
CID 110442330

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(difluoroamino)-2,2-difluoroacetyl]-5-fluorophenyl]-(4-fluorophenyl)methyl]-4,4,4-trifluorobutanamide?
The IUPAC name of N-[[3-[2-(difluoroamino)-2,2-difluoroacetyl]-5-fluorophenyl]-(4-fluorophenyl)methyl]-4,4,4-trifluorobutanamide (CID 143471951) is N-[[3-[2-(difluoroamino)-2,2-difluoroacetyl]-5-fluorophenyl]-(4-fluorophenyl)methyl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-[[3-[2-(difluoroamino)-2,2-difluoroacetyl]-5-fluorophenyl]-(4-fluorophenyl)methyl]-4,4,4-trifluorobutanamide?
The canonical SMILES for N-[[3-[2-(difluoroamino)-2,2-difluoroacetyl]-5-fluorophenyl]-(4-fluorophenyl)methyl]-4,4,4-trifluorobutanamide is O=C(CCC(F)(F)F)NC(c1ccc(F)cc1)c1cc(F)cc(C(=O)C(F)(F)N(F)F)c1.
What is the InChIKey of N-[[3-[2-(difluoroamino)-2,2-difluoroacetyl]-5-fluorophenyl]-(4-fluorophenyl)methyl]-4,4,4-trifluorobutanamide?
The InChIKey is RKUUKHWVFWDZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F9N2O2/c20-13-3-1-10(2-4-13)16(29-15(31)5-6-18(22,23)24)11-7-12(9-14(21)8-11)17(32)19(25,26)30(27)28/h1-4,7-9,16H,5-6H2,(H,29,31).
What are the key properties of N-[[3-[2-(difluoroamino)-2,2-difluoroacetyl]-5-fluorophenyl]-(4-fluorophenyl)methyl]-4,4,4-trifluorobutanamide?
N-[[3-[2-(difluoroamino)-2,2-difluoroacetyl]-5-fluorophenyl]-(4-fluorophenyl)methyl]-4,4,4-trifluorobutanamide has a molecular weight of 472.31 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-(difluoroamino)-2,2-difluoroacetyl]-5-fluorophenyl]-(4-fluorophenyl)methyl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 143471951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).