4-[3-methoxy-4-(4-methyltriazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide

C27H30N6O2 — CID 118728947

IUPAC4-[3-methoxy-4-(4-methyltriazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide
SMILESCOc1cc(N2CCN(C(=O)N[C@@H](C)c3cccc4ccccc34)CC2)ccc1-n1cc(C)nn1
InChIInChI=1S/C27H30N6O2/c1-19-18-33(30-29-19)25-12-11-22(17-26(25)35-3)31-13-15-32(16-14-31)27(34)28-20(2)23-10-6-8-21-7-4-5-9-24(21)23/h4-12,17-18,20H,13-16H2,1-3H3,(H,28,34)/t20-/m0/s1
InChIKeyXXAMDIJFDRFJMC-FQEVSTJZSA-N
MW470.58 g/mol
LogP4.33
Rot. Bonds5

About 4-[3-methoxy-4-(4-methyltriazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide

4-[3-methoxy-4-(4-methyltriazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide (PubChem CID 118728947) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 4-[3-methoxy-4-(4-methyltriazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-methoxy-4-(4-methyltriazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide
PubChem CID118728947
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC Name4-[3-methoxy-4-(4-methyltriazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide
SMILESCOc1cc(N2CCN(C(=O)N[C@@H](C)c3cccc4ccccc34)CC2)ccc1-n1cc(C)nn1
InChIInChI=1S/C27H30N6O2/c1-19-18-33(30-29-19)25-12-11-22(17-26(25)35-3)31-13-15-32(16-14-31)27(34)28-20(2)23-10-6-8-21-7-4-5-9-24(21)23/h4-12,17-18,20H,13-16H2,1-3H3,(H,28,34)/t20-/m0/s1
InChIKeyXXAMDIJFDRFJMC-FQEVSTJZSA-N
XLogP4.33
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methoxy-4-(4-methyltriazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide?
The IUPAC name of 4-[3-methoxy-4-(4-methyltriazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide (CID 118728947) is 4-[3-methoxy-4-(4-methyltriazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[3-methoxy-4-(4-methyltriazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[3-methoxy-4-(4-methyltriazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide is COc1cc(N2CCN(C(=O)N[C@@H](C)c3cccc4ccccc34)CC2)ccc1-n1cc(C)nn1.
What is the InChIKey of 4-[3-methoxy-4-(4-methyltriazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide?
The InChIKey is XXAMDIJFDRFJMC-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-19-18-33(30-29-19)25-12-11-22(17-26(25)35-3)31-13-15-32(16-14-31)27(34)28-20(2)23-10-6-8-21-7-4-5-9-24(21)23/h4-12,17-18,20H,13-16H2,1-3H3,(H,28,34)/t20-/m0/s1.
What are the key properties of 4-[3-methoxy-4-(4-methyltriazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide?
4-[3-methoxy-4-(4-methyltriazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide has a molecular weight of 470.58 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methoxy-4-(4-methyltriazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide is sourced from PubChem (CID 118728947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).