N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid

C44H45F4N5O5 — CID 44536223

IUPACN-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C(=O)CCC(=O)N(Cc2ccc(-c3ccc(CNCc4cccnc4)cn3)cc2)C2CCN(Cc3ccccc3)CC2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C42H44FN5O3.C2HF3O2/c1-51-41-17-14-36(24-38(41)43)40(49)16-18-42(50)48(37-19-22-47(23-20-37)29-31-6-3-2-4-7-31)30-32-9-12-35(13-10-32)39-15-11-34(28-46-39)27-45-26-33-8-5-21-44-25-33;3-2(4,5)1(6)7/h2-15,17,21,24-25,28,37,45H,16,18-20,22-23,26-27,29-30H2,1H3;(H,6,7)
InChIKeyGEIHFQUIZZIBEK-UHFFFAOYSA-N
MW799.87 g/mol
LogP7.87
Rot. Bonds15

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

N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid (PubChem CID 44536223) has the molecular formula C44H45F4N5O5 and a molecular weight of 799.87 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid
PubChem CID44536223
Molecular FormulaC44H45F4N5O5
Molecular Weight799.87 g/mol
Exact Mass799.34
IUPAC NameN-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C(=O)CCC(=O)N(Cc2ccc(-c3ccc(CNCc4cccnc4)cn3)cc2)C2CCN(Cc3ccccc3)CC2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C42H44FN5O3.C2HF3O2/c1-51-41-17-14-36(24-38(41)43)40(49)16-18-42(50)48(37-19-22-47(23-20-37)29-31-6-3-2-4-7-31)30-32-9-12-35(13-10-32)39-15-11-34(28-46-39)27-45-26-33-8-5-21-44-25-33;3-2(4,5)1(6)7/h2-15,17,21,24-25,28,37,45H,16,18-20,22-23,26-27,29-30H2,1H3;(H,6,7)
InChIKeyGEIHFQUIZZIBEK-UHFFFAOYSA-N
XLogP7.87
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.87
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid (CID 44536223) is N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid is COc1ccc(C(=O)CCC(=O)N(Cc2ccc(-c3ccc(CNCc4cccnc4)cn3)cc2)C2CCN(Cc3ccccc3)CC2)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid?
The InChIKey is GEIHFQUIZZIBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44FN5O3.C2HF3O2/c1-51-41-17-14-36(24-38(41)43)40(49)16-18-42(50)48(37-19-22-47(23-20-37)29-31-6-3-2-4-7-31)30-32-9-12-35(13-10-32)39-15-11-34(28-46-39)27-45-26-33-8-5-21-44-25-33;3-2(4,5)1(6)7/h2-15,17,21,24-25,28,37,45H,16,18-20,22-23,26-27,29-30H2,1H3;(H,6,7).
What are the key properties of N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid?
N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 799.87 g/mol, XLogP of 7.87, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).