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

C42H44FN5O3 — CID 44536224

IUPACN-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide
SMILESCOc1ccc(C(=O)CCC(=O)N(Cc2ccc(-c3ccc(CNCc4cccnc4)cn3)cc2)C2CCN(Cc3ccccc3)CC2)cc1F
InChIInChI=1S/C42H44FN5O3/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/h2-15,17,21,24-25,28,37,45H,16,18-20,22-23,26-27,29-30H2,1H3
InChIKeyWVERAKKXMFPYPM-UHFFFAOYSA-N
MW685.84 g/mol
LogP7.24
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

N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide (PubChem CID 44536224) has the molecular formula C42H44FN5O3 and a molecular weight of 685.84 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.

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
PubChem CID44536224
Molecular FormulaC42H44FN5O3
Molecular Weight685.84 g/mol
Exact Mass685.34
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
SMILESCOc1ccc(C(=O)CCC(=O)N(Cc2ccc(-c3ccc(CNCc4cccnc4)cn3)cc2)C2CCN(Cc3ccccc3)CC2)cc1F
InChIInChI=1S/C42H44FN5O3/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/h2-15,17,21,24-25,28,37,45H,16,18-20,22-23,26-27,29-30H2,1H3
InChIKeyWVERAKKXMFPYPM-UHFFFAOYSA-N
XLogP7.24
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.84
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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?
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 (CID 44536224) 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.
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?
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 is COc1ccc(C(=O)CCC(=O)N(Cc2ccc(-c3ccc(CNCc4cccnc4)cn3)cc2)C2CCN(Cc3ccccc3)CC2)cc1F.
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?
The InChIKey is WVERAKKXMFPYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44FN5O3/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/h2-15,17,21,24-25,28,37,45H,16,18-20,22-23,26-27,29-30H2,1H3.
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?
N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide has a molecular weight of 685.84 g/mol, XLogP of 7.24, 15 rotatable bonds, 1 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 44536224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).