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

C28H37FN6O — CID 58055769

IUPACN,N-diethyl-2-[4-[2-fluoro-4-(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide
SMILESCCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3nc(C(C)C)n(C)n3)cc2F)CC1
InChIInChI=1S/C28H37FN6O/c1-6-33(7-2)28(36)25(21-11-9-8-10-12-21)35-17-15-34(16-18-35)24-14-13-22(19-23(24)29)26-30-27(20(3)4)32(5)31-26/h8-14,19-20,25H,6-7,15-18H2,1-5H3
InChIKeyAOVOLLWAVPUHLY-UHFFFAOYSA-N
MW492.64 g/mol
LogP4.48
Rot. Bonds8

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

N,N-diethyl-2-[4-[2-fluoro-4-(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide (PubChem CID 58055769) has the molecular formula C28H37FN6O and a molecular weight of 492.64 g/mol. Its IUPAC name is N,N-diethyl-2-[4-[2-fluoro-4-(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[4-[2-fluoro-4-(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide
PubChem CID58055769
Molecular FormulaC28H37FN6O
Molecular Weight492.64 g/mol
Exact Mass492.30
IUPAC NameN,N-diethyl-2-[4-[2-fluoro-4-(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide
SMILESCCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3nc(C(C)C)n(C)n3)cc2F)CC1
InChIInChI=1S/C28H37FN6O/c1-6-33(7-2)28(36)25(21-11-9-8-10-12-21)35-17-15-34(16-18-35)24-14-13-22(19-23(24)29)26-30-27(20(3)4)32(5)31-26/h8-14,19-20,25H,6-7,15-18H2,1-5H3
InChIKeyAOVOLLWAVPUHLY-UHFFFAOYSA-N
XLogP4.48
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.64
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-[2-fluoro-4-(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide?
The IUPAC name of N,N-diethyl-2-[4-[2-fluoro-4-(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide (CID 58055769) is N,N-diethyl-2-[4-[2-fluoro-4-(1-methyl-5-propan-2-yl-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-(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide?
The canonical SMILES for N,N-diethyl-2-[4-[2-fluoro-4-(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide is CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(-c3nc(C(C)C)n(C)n3)cc2F)CC1.
What is the InChIKey of N,N-diethyl-2-[4-[2-fluoro-4-(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide?
The InChIKey is AOVOLLWAVPUHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN6O/c1-6-33(7-2)28(36)25(21-11-9-8-10-12-21)35-17-15-34(16-18-35)24-14-13-22(19-23(24)29)26-30-27(20(3)4)32(5)31-26/h8-14,19-20,25H,6-7,15-18H2,1-5H3.
What are the key properties of N,N-diethyl-2-[4-[2-fluoro-4-(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide?
N,N-diethyl-2-[4-[2-fluoro-4-(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide has a molecular weight of 492.64 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-[2-fluoro-4-(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide is sourced from PubChem (CID 58055769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).