(2S)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1H-imidazol-5-yl)acetyl]piperazine-2-carboxamide

C29H28FN5O3 — CID 56954241

IUPAC(2S)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1H-imidazol-5-yl)acetyl]piperazine-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1CN(Cc2ccccc2)CCN1C(=O)Cc1cnc[nH]1
InChIInChI=1S/C29H28FN5O3/c30-22-6-10-25(11-7-22)38-26-12-8-23(9-13-26)33-29(37)27-19-34(18-21-4-2-1-3-5-21)14-15-35(27)28(36)16-24-17-31-20-32-24/h1-13,17,20,27H,14-16,18-19H2,(H,31,32)(H,33,37)/t27-/m0/s1
InChIKeyKLPVZJKUPNMUTE-MHZLTWQESA-N
MW513.57 g/mol
LogP4.24
Rot. Bonds8

About (2S)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1H-imidazol-5-yl)acetyl]piperazine-2-carboxamide

(2S)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1H-imidazol-5-yl)acetyl]piperazine-2-carboxamide (PubChem CID 56954241) has the molecular formula C29H28FN5O3 and a molecular weight of 513.57 g/mol. Its IUPAC name is (2S)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1H-imidazol-5-yl)acetyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1H-imidazol-5-yl)acetyl]piperazine-2-carboxamide
PubChem CID56954241
Molecular FormulaC29H28FN5O3
Molecular Weight513.57 g/mol
Exact Mass513.22
IUPAC Name(2S)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1H-imidazol-5-yl)acetyl]piperazine-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1CN(Cc2ccccc2)CCN1C(=O)Cc1cnc[nH]1
InChIInChI=1S/C29H28FN5O3/c30-22-6-10-25(11-7-22)38-26-12-8-23(9-13-26)33-29(37)27-19-34(18-21-4-2-1-3-5-21)14-15-35(27)28(36)16-24-17-31-20-32-24/h1-13,17,20,27H,14-16,18-19H2,(H,31,32)(H,33,37)/t27-/m0/s1
InChIKeyKLPVZJKUPNMUTE-MHZLTWQESA-N
XLogP4.24
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1H-imidazol-5-yl)acetyl]piperazine-2-carboxamide?
The IUPAC name of (2S)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1H-imidazol-5-yl)acetyl]piperazine-2-carboxamide (CID 56954241) is (2S)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1H-imidazol-5-yl)acetyl]piperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1H-imidazol-5-yl)acetyl]piperazine-2-carboxamide?
The canonical SMILES for (2S)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1H-imidazol-5-yl)acetyl]piperazine-2-carboxamide is O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)[C@@H]1CN(Cc2ccccc2)CCN1C(=O)Cc1cnc[nH]1.
What is the InChIKey of (2S)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1H-imidazol-5-yl)acetyl]piperazine-2-carboxamide?
The InChIKey is KLPVZJKUPNMUTE-MHZLTWQESA-N. The full InChI is InChI=1S/C29H28FN5O3/c30-22-6-10-25(11-7-22)38-26-12-8-23(9-13-26)33-29(37)27-19-34(18-21-4-2-1-3-5-21)14-15-35(27)28(36)16-24-17-31-20-32-24/h1-13,17,20,27H,14-16,18-19H2,(H,31,32)(H,33,37)/t27-/m0/s1.
What are the key properties of (2S)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1H-imidazol-5-yl)acetyl]piperazine-2-carboxamide?
(2S)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1H-imidazol-5-yl)acetyl]piperazine-2-carboxamide has a molecular weight of 513.57 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-benzyl-N-[4-(4-fluorophenoxy)phenyl]-1-[2-(1H-imidazol-5-yl)acetyl]piperazine-2-carboxamide is sourced from PubChem (CID 56954241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).