N,N-diethyl-2-[4-[2-fluoro-4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide

C27H35FN6O — CID 58055719

IUPACN,N-diethyl-2-[4-[2-fluoro-4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide
SMILESCCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3n[nH]c(C(C)C)n3)cc2F)CC1
InChIInChI=1S/C27H35FN6O/c1-5-32(6-2)27(35)24(20-10-8-7-9-11-20)34-16-14-33(15-17-34)23-13-12-21(18-22(23)28)26-29-25(19(3)4)30-31-26/h7-13,18-19,24H,5-6,14-17H2,1-4H3,(H,29,30,31)
InChIKeyXAZIALPLCJGWQO-UHFFFAOYSA-N
MW478.62 g/mol
LogP4.47
Rot. Bonds8

About N,N-diethyl-2-[4-[2-fluoro-4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide

N,N-diethyl-2-[4-[2-fluoro-4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide (PubChem CID 58055719) has the molecular formula C27H35FN6O and a molecular weight of 478.62 g/mol. Its IUPAC name is N,N-diethyl-2-[4-[2-fluoro-4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[4-[2-fluoro-4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide
PubChem CID58055719
Molecular FormulaC27H35FN6O
Molecular Weight478.62 g/mol
Exact Mass478.29
IUPAC NameN,N-diethyl-2-[4-[2-fluoro-4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide
SMILESCCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3n[nH]c(C(C)C)n3)cc2F)CC1
InChIInChI=1S/C27H35FN6O/c1-5-32(6-2)27(35)24(20-10-8-7-9-11-20)34-16-14-33(15-17-34)23-13-12-21(18-22(23)28)26-29-25(19(3)4)30-31-26/h7-13,18-19,24H,5-6,14-17H2,1-4H3,(H,29,30,31)
InChIKeyXAZIALPLCJGWQO-UHFFFAOYSA-N
XLogP4.47
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-[2-fluoro-4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide?
The IUPAC name of N,N-diethyl-2-[4-[2-fluoro-4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide (CID 58055719) is N,N-diethyl-2-[4-[2-fluoro-4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide.
What is the SMILES notation for N,N-diethyl-2-[4-[2-fluoro-4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide?
The canonical SMILES for N,N-diethyl-2-[4-[2-fluoro-4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide is CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3n[nH]c(C(C)C)n3)cc2F)CC1.
What is the InChIKey of N,N-diethyl-2-[4-[2-fluoro-4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide?
The InChIKey is XAZIALPLCJGWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN6O/c1-5-32(6-2)27(35)24(20-10-8-7-9-11-20)34-16-14-33(15-17-34)23-13-12-21(18-22(23)28)26-29-25(19(3)4)30-31-26/h7-13,18-19,24H,5-6,14-17H2,1-4H3,(H,29,30,31).
What are the key properties of N,N-diethyl-2-[4-[2-fluoro-4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide?
N,N-diethyl-2-[4-[2-fluoro-4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide has a molecular weight of 478.62 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-[2-fluoro-4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide is sourced from PubChem (CID 58055719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).