(3S)-3-(1-benzylpiperidin-4-yl)-4-[[(2R)-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carbonyl]amino]butanoate

C29H35FN5O3- — CID 162370185

IUPAC(3S)-3-(1-benzylpiperidin-4-yl)-4-[[(2R)-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carbonyl]amino]butanoate
SMILESC[C@@H]1CN(c2ccc(F)c(C#N)c2)CCN1C(=O)NC[C@@H](CC(=O)[O-])C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H36FN5O3/c1-21-19-34(26-7-8-27(30)24(15-26)17-31)13-14-35(21)29(38)32-18-25(16-28(36)37)23-9-11-33(12-10-23)20-22-5-3-2-4-6-22/h2-8,15,21,23,25H,9-14,16,18-20H2,1H3,(H,32,38)(H,36,37)/p-1/t21-,25-/m1/s1
InChIKeyOWLVEGDVBFEYSB-PXDATVDWSA-M
MW520.63 g/mol
LogP2.59
Rot. Bonds8

About (3S)-3-(1-benzylpiperidin-4-yl)-4-[[(2R)-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carbonyl]amino]butanoate

(3S)-3-(1-benzylpiperidin-4-yl)-4-[[(2R)-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carbonyl]amino]butanoate (PubChem CID 162370185) has the molecular formula C29H35FN5O3- and a molecular weight of 520.63 g/mol. Its IUPAC name is (3S)-3-(1-benzylpiperidin-4-yl)-4-[[(2R)-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carbonyl]amino]butanoate.

Molecular Properties

Compound Name(3S)-3-(1-benzylpiperidin-4-yl)-4-[[(2R)-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carbonyl]amino]butanoate
PubChem CID162370185
Molecular FormulaC29H35FN5O3-
Molecular Weight520.63 g/mol
Exact Mass520.27
IUPAC Name(3S)-3-(1-benzylpiperidin-4-yl)-4-[[(2R)-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carbonyl]amino]butanoate
SMILESC[C@@H]1CN(c2ccc(F)c(C#N)c2)CCN1C(=O)NC[C@@H](CC(=O)[O-])C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H36FN5O3/c1-21-19-34(26-7-8-27(30)24(15-26)17-31)13-14-35(21)29(38)32-18-25(16-28(36)37)23-9-11-33(12-10-23)20-22-5-3-2-4-6-22/h2-8,15,21,23,25H,9-14,16,18-20H2,1H3,(H,32,38)(H,36,37)/p-1/t21-,25-/m1/s1
InChIKeyOWLVEGDVBFEYSB-PXDATVDWSA-M
XLogP2.59
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-benzylpiperidin-4-yl)-4-[[(2R)-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carbonyl]amino]butanoate?
The IUPAC name of (3S)-3-(1-benzylpiperidin-4-yl)-4-[[(2R)-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carbonyl]amino]butanoate (CID 162370185) is (3S)-3-(1-benzylpiperidin-4-yl)-4-[[(2R)-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carbonyl]amino]butanoate.
What is the SMILES notation for (3S)-3-(1-benzylpiperidin-4-yl)-4-[[(2R)-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carbonyl]amino]butanoate?
The canonical SMILES for (3S)-3-(1-benzylpiperidin-4-yl)-4-[[(2R)-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carbonyl]amino]butanoate is C[C@@H]1CN(c2ccc(F)c(C#N)c2)CCN1C(=O)NC[C@@H](CC(=O)[O-])C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (3S)-3-(1-benzylpiperidin-4-yl)-4-[[(2R)-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carbonyl]amino]butanoate?
The InChIKey is OWLVEGDVBFEYSB-PXDATVDWSA-M. The full InChI is InChI=1S/C29H36FN5O3/c1-21-19-34(26-7-8-27(30)24(15-26)17-31)13-14-35(21)29(38)32-18-25(16-28(36)37)23-9-11-33(12-10-23)20-22-5-3-2-4-6-22/h2-8,15,21,23,25H,9-14,16,18-20H2,1H3,(H,32,38)(H,36,37)/p-1/t21-,25-/m1/s1.
What are the key properties of (3S)-3-(1-benzylpiperidin-4-yl)-4-[[(2R)-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carbonyl]amino]butanoate?
(3S)-3-(1-benzylpiperidin-4-yl)-4-[[(2R)-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carbonyl]amino]butanoate has a molecular weight of 520.63 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-benzylpiperidin-4-yl)-4-[[(2R)-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carbonyl]amino]butanoate is sourced from PubChem (CID 162370185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).