2-[(4-cyanonaphthalen-1-yl)-(cyclopropylmethyl)amino]-N-[2-(4-fluorophenyl)ethyl]acetamide;2,2,2-trifluoroacetic acid

C27H25F4N3O3 — CID 44528992

IUPAC2-[(4-cyanonaphthalen-1-yl)-(cyclopropylmethyl)amino]-N-[2-(4-fluorophenyl)ethyl]acetamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(N(CC(=O)NCCc2ccc(F)cc2)CC2CC2)c2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24FN3O.C2HF3O2/c26-21-10-7-18(8-11-21)13-14-28-25(30)17-29(16-19-5-6-19)24-12-9-20(15-27)22-3-1-2-4-23(22)24;3-2(4,5)1(6)7/h1-4,7-12,19H,5-6,13-14,16-17H2,(H,28,30);(H,6,7)
InChIKeyDPEKZJNSXUJBCY-UHFFFAOYSA-N
MW515.51 g/mol
LogP5.06
Rot. Bonds8

About 2-[(4-cyanonaphthalen-1-yl)-(cyclopropylmethyl)amino]-N-[2-(4-fluorophenyl)ethyl]acetamide;2,2,2-trifluoroacetic acid

2-[(4-cyanonaphthalen-1-yl)-(cyclopropylmethyl)amino]-N-[2-(4-fluorophenyl)ethyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 44528992) has the molecular formula C27H25F4N3O3 and a molecular weight of 515.51 g/mol. Its IUPAC name is 2-[(4-cyanonaphthalen-1-yl)-(cyclopropylmethyl)amino]-N-[2-(4-fluorophenyl)ethyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(4-cyanonaphthalen-1-yl)-(cyclopropylmethyl)amino]-N-[2-(4-fluorophenyl)ethyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID44528992
Molecular FormulaC27H25F4N3O3
Molecular Weight515.51 g/mol
Exact Mass515.18
IUPAC Name2-[(4-cyanonaphthalen-1-yl)-(cyclopropylmethyl)amino]-N-[2-(4-fluorophenyl)ethyl]acetamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(N(CC(=O)NCCc2ccc(F)cc2)CC2CC2)c2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24FN3O.C2HF3O2/c26-21-10-7-18(8-11-21)13-14-28-25(30)17-29(16-19-5-6-19)24-12-9-20(15-27)22-3-1-2-4-23(22)24;3-2(4,5)1(6)7/h1-4,7-12,19H,5-6,13-14,16-17H2,(H,28,30);(H,6,7)
InChIKeyDPEKZJNSXUJBCY-UHFFFAOYSA-N
XLogP5.06
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.51
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-cyano-N-ethyl-4-fluoroanilino)-N-[(4-fluorophenyl)methyl]acetamide
CID 133400790
N-[2-(4-fluorophenyl)ethyl]-2-[N-(2-hydroxyethyl)anilino]acetamide
CID 110877219
2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide
CID 11668012
2-[benzyl(ethyl)amino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 78787355
N-[2-(4-fluorophenyl)ethyl]-4-phenylbutanamide
CID 2288121
2-(N-acetyl-2-cyanoanilino)-N-[(4-fluorophenyl)methyl]acetamide
CID 113180657
2-(N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]anilino)acetic acid
CID 25219996
2-(4-fluorophenyl)-N-[2-oxo-2-(2-phenylethylamino)ethyl]acetamide
CID 112993239
2-[acetyl(tert-butyl)amino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 113166097
2-[(2-cyanopyrimidin-4-yl)-(2,2-dimethylpropyl)amino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 70328060
4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-N-(2-phenylethyl)piperidine-1-carboxamide
CID 42378837
N-[2-(4-fluorophenyl)ethyl]butanamide
CID 773504

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanonaphthalen-1-yl)-(cyclopropylmethyl)amino]-N-[2-(4-fluorophenyl)ethyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(4-cyanonaphthalen-1-yl)-(cyclopropylmethyl)amino]-N-[2-(4-fluorophenyl)ethyl]acetamide;2,2,2-trifluoroacetic acid (CID 44528992) is 2-[(4-cyanonaphthalen-1-yl)-(cyclopropylmethyl)amino]-N-[2-(4-fluorophenyl)ethyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(4-cyanonaphthalen-1-yl)-(cyclopropylmethyl)amino]-N-[2-(4-fluorophenyl)ethyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(4-cyanonaphthalen-1-yl)-(cyclopropylmethyl)amino]-N-[2-(4-fluorophenyl)ethyl]acetamide;2,2,2-trifluoroacetic acid is N#Cc1ccc(N(CC(=O)NCCc2ccc(F)cc2)CC2CC2)c2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(4-cyanonaphthalen-1-yl)-(cyclopropylmethyl)amino]-N-[2-(4-fluorophenyl)ethyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is DPEKZJNSXUJBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O.C2HF3O2/c26-21-10-7-18(8-11-21)13-14-28-25(30)17-29(16-19-5-6-19)24-12-9-20(15-27)22-3-1-2-4-23(22)24;3-2(4,5)1(6)7/h1-4,7-12,19H,5-6,13-14,16-17H2,(H,28,30);(H,6,7).
What are the key properties of 2-[(4-cyanonaphthalen-1-yl)-(cyclopropylmethyl)amino]-N-[2-(4-fluorophenyl)ethyl]acetamide;2,2,2-trifluoroacetic acid?
2-[(4-cyanonaphthalen-1-yl)-(cyclopropylmethyl)amino]-N-[2-(4-fluorophenyl)ethyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 515.51 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanonaphthalen-1-yl)-(cyclopropylmethyl)amino]-N-[2-(4-fluorophenyl)ethyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44528992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).