N-[1-(dimethylamino)propan-2-yl]-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid

C39H44F4N4O5 — CID 44536323

IUPACN-[1-(dimethylamino)propan-2-yl]-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C(=O)CCC(=O)N(Cc2ccc(-c3ccc(CNCCc4ccccc4)cn3)cc2)C(C)CN(C)C)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C37H43FN4O3.C2HF3O2/c1-27(25-41(2)3)42(37(44)19-17-35(43)32-15-18-36(45-4)33(38)22-32)26-29-10-13-31(14-11-29)34-16-12-30(24-40-34)23-39-21-20-28-8-6-5-7-9-28;3-2(4,5)1(6)7/h5-16,18,22,24,27,39H,17,19-21,23,25-26H2,1-4H3;(H,6,7)
InChIKeyGNSMYLRSNMNWBV-UHFFFAOYSA-N
MW724.80 g/mol
LogP6.80
Rot. Bonds16

About N-[1-(dimethylamino)propan-2-yl]-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid

N-[1-(dimethylamino)propan-2-yl]-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid (PubChem CID 44536323) has the molecular formula C39H44F4N4O5 and a molecular weight of 724.80 g/mol. Its IUPAC name is N-[1-(dimethylamino)propan-2-yl]-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1-(dimethylamino)propan-2-yl]-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid
PubChem CID44536323
Molecular FormulaC39H44F4N4O5
Molecular Weight724.80 g/mol
Exact Mass724.32
IUPAC NameN-[1-(dimethylamino)propan-2-yl]-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C(=O)CCC(=O)N(Cc2ccc(-c3ccc(CNCCc4ccccc4)cn3)cc2)C(C)CN(C)C)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C37H43FN4O3.C2HF3O2/c1-27(25-41(2)3)42(37(44)19-17-35(43)32-15-18-36(45-4)33(38)22-32)26-29-10-13-31(14-11-29)34-16-12-30(24-40-34)23-39-21-20-28-8-6-5-7-9-28;3-2(4,5)1(6)7/h5-16,18,22,24,27,39H,17,19-21,23,25-26H2,1-4H3;(H,6,7)
InChIKeyGNSMYLRSNMNWBV-UHFFFAOYSA-N
XLogP6.80
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.80
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(dimethylamino)propan-2-yl]-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[1-(dimethylamino)propan-2-yl]-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid (CID 44536323) is N-[1-(dimethylamino)propan-2-yl]-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[1-(dimethylamino)propan-2-yl]-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1-(dimethylamino)propan-2-yl]-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid is COc1ccc(C(=O)CCC(=O)N(Cc2ccc(-c3ccc(CNCCc4ccccc4)cn3)cc2)C(C)CN(C)C)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1-(dimethylamino)propan-2-yl]-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid?
The InChIKey is GNSMYLRSNMNWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43FN4O3.C2HF3O2/c1-27(25-41(2)3)42(37(44)19-17-35(43)32-15-18-36(45-4)33(38)22-32)26-29-10-13-31(14-11-29)34-16-12-30(24-40-34)23-39-21-20-28-8-6-5-7-9-28;3-2(4,5)1(6)7/h5-16,18,22,24,27,39H,17,19-21,23,25-26H2,1-4H3;(H,6,7).
What are the key properties of N-[1-(dimethylamino)propan-2-yl]-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid?
N-[1-(dimethylamino)propan-2-yl]-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 724.80 g/mol, XLogP of 6.80, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(dimethylamino)propan-2-yl]-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).