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

C27H34FN5O — CID 129105360

IUPAC(2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide
SMILESC[C@H]1CN(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)/t21-/m0/s1
InChIKeyOYJGHOIOSNDVBR-NRFANRHFSA-N
MW463.60 g/mol
LogP4.22
Rot. Bonds6

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

(2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide (PubChem CID 129105360) has the molecular formula C27H34FN5O and a molecular weight of 463.60 g/mol. Its IUPAC name is (2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide
PubChem CID129105360
Molecular FormulaC27H34FN5O
Molecular Weight463.60 g/mol
Exact Mass463.27
IUPAC Name(2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide
SMILESC[C@H]1CN(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)/t21-/m0/s1
InChIKeyOYJGHOIOSNDVBR-NRFANRHFSA-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,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(2,4-difluorophenyl)-2,5-dimethylpiperazine-1-carboxamide
CID 11178122
3-{2-[Ethyl(3-methylphenyl)amino]ethyl}-1-phenylurea
CID 24768227
3-{2-[Ethyl(3-methylphenyl)amino]ethyl}-1-(2-fluorophenyl)urea
CID 24768228
1-(3-Fluorophenyl)-3-[9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]urea
CID 3218129
(3R,4R)-3-amino-N-phenyl-4-(2,4,5-trifluorophenyl)piperidine-1-carboxamide
CID 16202915
1-(1-Benzylpiperidin-4-yl)-3-(3-(trifluoromethyl)phenyl)urea
CID 3848011
4-benzyl-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 732316
[4-[2-[4-[3-Cyano-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]urea
CID 118714496
N-cyclohexyl-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 6469954
N-(1-benzyl-4-piperidinyl)-N'-(4-fluorophenyl)urea
CID 6465310
N-(1-benzyl-4-piperidinyl)-N'-(3-fluorophenyl)urea
CID 6471104
4-Benzyl-1-[3-(3-cyanophenylaminocarbonylamino)prop-1-yl]piperidine
CID 9842640

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide (CID 129105360) is (2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide is C[C@H]1CN(c2ccc(F)c(C#N)c2)CCN1C(=O)NCCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide?
The InChIKey is OYJGHOIOSNDVBR-NRFANRHFSA-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)/t21-/m0/s1.
What are the key properties of (2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide?
(2S)-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 (2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 129105360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).