N-[2-[4-[4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]-5-chlorophenyl]-2,2,2-trifluoroacetamide

C27H30Cl2F3N9O3 — CID 76718709

IUPACN-[2-[4-[4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]-5-chlorophenyl]-2,2,2-trifluoroacetamide
SMILESCCC1CN(c2nc(N)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)cc2NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C27H30Cl2F3N9O3/c1-3-16-13-40(23-21(29)35-20(22(33)36-23)24-38-37-14(2)44-24)10-11-41(16)17-6-8-39(9-7-17)25(42)18-5-4-15(28)12-19(18)34-26(43)27(30,31)32/h4-5,12,16-17H,3,6-11,13H2,1-2H3,(H2,33,36)(H,34,43)
InChIKeyWCPGCCJEEVLNHH-UHFFFAOYSA-N
MW656.50 g/mol
LogP4.43
Rot. Bonds6

About N-[2-[4-[4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]-5-chlorophenyl]-2,2,2-trifluoroacetamide

N-[2-[4-[4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]-5-chlorophenyl]-2,2,2-trifluoroacetamide (PubChem CID 76718709) has the molecular formula C27H30Cl2F3N9O3 and a molecular weight of 656.50 g/mol. Its IUPAC name is N-[2-[4-[4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]-5-chlorophenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[4-[4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]-5-chlorophenyl]-2,2,2-trifluoroacetamide
PubChem CID76718709
Molecular FormulaC27H30Cl2F3N9O3
Molecular Weight656.50 g/mol
Exact Mass655.18
IUPAC NameN-[2-[4-[4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]-5-chlorophenyl]-2,2,2-trifluoroacetamide
SMILESCCC1CN(c2nc(N)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)cc2NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C27H30Cl2F3N9O3/c1-3-16-13-40(23-21(29)35-20(22(33)36-23)24-38-37-14(2)44-24)10-11-41(16)17-6-8-39(9-7-17)25(42)18-5-4-15(28)12-19(18)34-26(43)27(30,31)32/h4-5,12,16-17H,3,6-11,13H2,1-2H3,(H2,33,36)(H,34,43)
InChIKeyWCPGCCJEEVLNHH-UHFFFAOYSA-N
XLogP4.43
TPSA146.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.50
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[2-[4-[4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]-5-chlorophenyl]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]-5-chlorophenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[4-[4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]-5-chlorophenyl]-2,2,2-trifluoroacetamide (CID 76718709) is N-[2-[4-[4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]-5-chlorophenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[4-[4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]-5-chlorophenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[4-[4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]-5-chlorophenyl]-2,2,2-trifluoroacetamide is CCC1CN(c2nc(N)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)cc2NC(=O)C(F)(F)F)CC1.
What is the InChIKey of N-[2-[4-[4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]-5-chlorophenyl]-2,2,2-trifluoroacetamide?
The InChIKey is WCPGCCJEEVLNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2F3N9O3/c1-3-16-13-40(23-21(29)35-20(22(33)36-23)24-38-37-14(2)44-24)10-11-41(16)17-6-8-39(9-7-17)25(42)18-5-4-15(28)12-19(18)34-26(43)27(30,31)32/h4-5,12,16-17H,3,6-11,13H2,1-2H3,(H2,33,36)(H,34,43).
What are the key properties of N-[2-[4-[4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]-5-chlorophenyl]-2,2,2-trifluoroacetamide?
N-[2-[4-[4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]-5-chlorophenyl]-2,2,2-trifluoroacetamide has a molecular weight of 656.50 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidine-1-carbonyl]-5-chlorophenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 76718709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).