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

C26H27FN6O — CID 70802443

IUPAC4-[3-fluoro-4-(4-methyltriazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide
SMILESCc1cn(-c2ccc(N3CCN(C(=O)N[C@@H](C)c4cccc5ccccc45)CC3)cc2F)nn1
InChIInChI=1S/C26H27FN6O/c1-18-17-33(30-29-18)25-11-10-21(16-24(25)27)31-12-14-32(15-13-31)26(34)28-19(2)22-9-5-7-20-6-3-4-8-23(20)22/h3-11,16-17,19H,12-15H2,1-2H3,(H,28,34)/t19-/m0/s1
InChIKeyKJRCGTIGJDYELT-IBGZPJMESA-N
MW458.54 g/mol
LogP4.46
Rot. Bonds4

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

4-[3-fluoro-4-(4-methyltriazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide (PubChem CID 70802443) has the molecular formula C26H27FN6O and a molecular weight of 458.54 g/mol. Its IUPAC name is 4-[3-fluoro-4-(4-methyltriazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-fluoro-4-(4-methyltriazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide
PubChem CID70802443
Molecular FormulaC26H27FN6O
Molecular Weight458.54 g/mol
Exact Mass458.22
IUPAC Name4-[3-fluoro-4-(4-methyltriazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide
SMILESCc1cn(-c2ccc(N3CCN(C(=O)N[C@@H](C)c4cccc5ccccc45)CC3)cc2F)nn1
InChIInChI=1S/C26H27FN6O/c1-18-17-33(30-29-18)25-11-10-21(16-24(25)27)31-12-14-32(15-13-31)26(34)28-19(2)22-9-5-7-20-6-3-4-8-23(20)22/h3-11,16-17,19H,12-15H2,1-2H3,(H,28,34)/t19-/m0/s1
InChIKeyKJRCGTIGJDYELT-IBGZPJMESA-N
XLogP4.46
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-(4-methyltriazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide?
The IUPAC name of 4-[3-fluoro-4-(4-methyltriazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide (CID 70802443) is 4-[3-fluoro-4-(4-methyltriazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[3-fluoro-4-(4-methyltriazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[3-fluoro-4-(4-methyltriazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide is Cc1cn(-c2ccc(N3CCN(C(=O)N[C@@H](C)c4cccc5ccccc45)CC3)cc2F)nn1.
What is the InChIKey of 4-[3-fluoro-4-(4-methyltriazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide?
The InChIKey is KJRCGTIGJDYELT-IBGZPJMESA-N. The full InChI is InChI=1S/C26H27FN6O/c1-18-17-33(30-29-18)25-11-10-21(16-24(25)27)31-12-14-32(15-13-31)26(34)28-19(2)22-9-5-7-20-6-3-4-8-23(20)22/h3-11,16-17,19H,12-15H2,1-2H3,(H,28,34)/t19-/m0/s1.
What are the key properties of 4-[3-fluoro-4-(4-methyltriazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide?
4-[3-fluoro-4-(4-methyltriazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide has a molecular weight of 458.54 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-(4-methyltriazol-1-yl)phenyl]-N-[(1S)-1-naphthalen-1-ylethyl]piperazine-1-carboxamide is sourced from PubChem (CID 70802443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).