N-[(3,4-difluorophenyl)methyl]-6-[4-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-methyl-2,3-dihydropyridine-3-carboxamide

C30H37F2N5O2 — CID 143279531

IUPACN-[(3,4-difluorophenyl)methyl]-6-[4-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-methyl-2,3-dihydropyridine-3-carboxamide
SMILESCC1=CC(C(=O)NCc2ccc(F)c(F)c2)CN=C1N1CCN(C2CCN(Cc3ccc(O)cc3)CC2)CC1
InChIInChI=1S/C30H37F2N5O2/c1-21-16-24(30(39)34-18-23-4-7-27(31)28(32)17-23)19-33-29(21)37-14-12-36(13-15-37)25-8-10-35(11-9-25)20-22-2-5-26(38)6-3-22/h2-7,16-17,24-25,38H,8-15,18-20H2,1H3,(H,34,39)
InChIKeyZLPUWJFXVZZNMY-UHFFFAOYSA-N
MW537.66 g/mol
LogP3.54
Rot. Bonds6

About N-[(3,4-difluorophenyl)methyl]-6-[4-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-methyl-2,3-dihydropyridine-3-carboxamide

N-[(3,4-difluorophenyl)methyl]-6-[4-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-methyl-2,3-dihydropyridine-3-carboxamide (PubChem CID 143279531) has the molecular formula C30H37F2N5O2 and a molecular weight of 537.66 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-6-[4-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-methyl-2,3-dihydropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-6-[4-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-methyl-2,3-dihydropyridine-3-carboxamide
PubChem CID143279531
Molecular FormulaC30H37F2N5O2
Molecular Weight537.66 g/mol
Exact Mass537.29
IUPAC NameN-[(3,4-difluorophenyl)methyl]-6-[4-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-methyl-2,3-dihydropyridine-3-carboxamide
SMILESCC1=CC(C(=O)NCc2ccc(F)c(F)c2)CN=C1N1CCN(C2CCN(Cc3ccc(O)cc3)CC2)CC1
InChIInChI=1S/C30H37F2N5O2/c1-21-16-24(30(39)34-18-23-4-7-27(31)28(32)17-23)19-33-29(21)37-14-12-36(13-15-37)25-8-10-35(11-9-25)20-22-2-5-26(38)6-3-22/h2-7,16-17,24-25,38H,8-15,18-20H2,1H3,(H,34,39)
InChIKeyZLPUWJFXVZZNMY-UHFFFAOYSA-N
XLogP3.54
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-ethyl-4-[1-[(2-fluoro-4-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-3,7-dihydro-1H-imidazo[4,5-b]pyrazine-2,6-dione
CID 143278822
6-(1-aminoethenyl)-3-[3-ethyl-4-[1-[(2-fluoro-4-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-1H-pyrazin-2-one
CID 143280716
(Z)-N-(1-benzylpiperidin-4-yl)-2-[[1-[(3,6-difluoro-2-hydroxyphenyl)methyl]-3-propan-2-ylidenepiperazin-2-ylidene]amino]but-2-enamide
CID 143994337
(2R)-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(3-fluoro-4-hydroxyphenyl)-2-methyl-2,3-dihydroimidazo[1,2-a]pyridine-8-carboxamide
CID 177158129
(3R,5S)-N-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]piperidine-3-carboxamide
CID 56856819
1-[(3-Fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-[1-(2-methylpropanoyl)pyrrolidin-3-yl]guanidine
CID 109802476
2-[4-[N-[(3-fluoro-4-hydroxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 112197409
4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N-[(3-fluoro-4-hydroxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 112199409
4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-N'-[(3-fluoro-4-hydroxyphenyl)methyl]piperazine-1-carboximidamide
CID 112199411
N-[(3-fluoro-4-hydroxyphenyl)methyl]-N'-methyl-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide
CID 112199853
N-ethyl-N'-[(3-fluoro-4-hydroxyphenyl)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide
CID 112199855
2-[4-[[N-[(3-fluoro-4-hydroxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]acetamide
CID 112206869

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-6-[4-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-methyl-2,3-dihydropyridine-3-carboxamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-6-[4-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-methyl-2,3-dihydropyridine-3-carboxamide (CID 143279531) is N-[(3,4-difluorophenyl)methyl]-6-[4-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-methyl-2,3-dihydropyridine-3-carboxamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-6-[4-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-methyl-2,3-dihydropyridine-3-carboxamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-6-[4-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-methyl-2,3-dihydropyridine-3-carboxamide is CC1=CC(C(=O)NCc2ccc(F)c(F)c2)CN=C1N1CCN(C2CCN(Cc3ccc(O)cc3)CC2)CC1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-6-[4-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-methyl-2,3-dihydropyridine-3-carboxamide?
The InChIKey is ZLPUWJFXVZZNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N5O2/c1-21-16-24(30(39)34-18-23-4-7-27(31)28(32)17-23)19-33-29(21)37-14-12-36(13-15-37)25-8-10-35(11-9-25)20-22-2-5-26(38)6-3-22/h2-7,16-17,24-25,38H,8-15,18-20H2,1H3,(H,34,39).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-6-[4-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-methyl-2,3-dihydropyridine-3-carboxamide?
N-[(3,4-difluorophenyl)methyl]-6-[4-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-methyl-2,3-dihydropyridine-3-carboxamide has a molecular weight of 537.66 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-6-[4-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-methyl-2,3-dihydropyridine-3-carboxamide is sourced from PubChem (CID 143279531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).