N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide

C27H34FN5O — CID 140942758

IUPACN-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide
SMILESCC1CN(c2ccc(F)c(C#N)c2)CCN1C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H34FN5O/c1-21-19-32(25-7-8-26(28)24(17-25)18-29)15-16-33(21)27(34)30-12-9-22-10-13-31(14-11-22)20-23-5-3-2-4-6-23/h2-8,17,21-22H,9-16,19-20H2,1H3,(H,30,34)
InChIKeyOYJGHOIOSNDVBR-UHFFFAOYSA-N
MW463.60 g/mol
LogP4.22
Rot. Bonds6

About N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide

N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide (PubChem CID 140942758) has the molecular formula C27H34FN5O and a molecular weight of 463.60 g/mol. Its IUPAC name is N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide
PubChem CID140942758
Molecular FormulaC27H34FN5O
Molecular Weight463.60 g/mol
Exact Mass463.27
IUPAC NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide
SMILESCC1CN(c2ccc(F)c(C#N)c2)CCN1C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H34FN5O/c1-21-19-32(25-7-8-26(28)24(17-25)18-29)15-16-33(21)27(34)30-12-9-22-10-13-31(14-11-22)20-23-5-3-2-4-6-23/h2-8,17,21-22H,9-16,19-20H2,1H3,(H,30,34)
InChIKeyOYJGHOIOSNDVBR-UHFFFAOYSA-N
XLogP4.22
TPSA62.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-(2,4,5-trifluorophenyl)piperazine-1-carboxamide
CID 129105353
2-[(3R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3-methylpiperazin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide
CID 160537419
(2R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
CID 129105411
(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methylpiperazine-1-carboxamide
CID 129105269
(2R)-2-methyl-N-[2-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
CID 129105403
(2S)-4-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methylpiperazine-1-carboxamide
CID 162370387
(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-bromo-4-chloropyrimidin-2-yl)-2-methylpiperazine-1-carboxamide
CID 162370233
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 162370226
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 161408977
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-methoxypyridazin-3-yl)-2,6-dimethylpiperazine-1-carboxamide
CID 140942729
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-(3-cyano-4-fluorophenyl)piperidine-4-carboxamide
CID 129105409
(2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-methoxypyridazin-3-yl)-2,6-dimethylpiperazine-1-carboxamide
CID 129105247

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide?
The IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide (CID 140942758) is N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide is CC1CN(c2ccc(F)c(C#N)c2)CCN1C(=O)NCCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide?
The InChIKey is OYJGHOIOSNDVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O/c1-21-19-32(25-7-8-26(28)24(17-25)18-29)15-16-33(21)27(34)30-12-9-22-10-13-31(14-11-22)20-23-5-3-2-4-6-23/h2-8,17,21-22H,9-16,19-20H2,1H3,(H,30,34).
What are the key properties of N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide?
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide has a molecular weight of 463.60 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 140942758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).