N-(3-chloro-4-fluorophenyl)-N-methyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopiperazine-2-carboxamide

C19H17ClF4N4O2 — CID 177383278

IUPACN-(3-chloro-4-fluorophenyl)-N-methyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopiperazine-2-carboxamide
SMILESCc1cc(C(F)(F)F)cc(N2CC(C(=O)N(C)c3ccc(F)c(Cl)c3)NCC2=O)n1
InChIInChI=1S/C19H17ClF4N4O2/c1-10-5-11(19(22,23)24)6-16(26-10)28-9-15(25-8-17(28)29)18(30)27(2)12-3-4-14(21)13(20)7-12/h3-7,15,25H,8-9H2,1-2H3
InChIKeyNOSJNNMNVSNYSC-UHFFFAOYSA-N
MW444.82 g/mol
LogP3.17
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-N-methyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopiperazine-2-carboxamide

N-(3-chloro-4-fluorophenyl)-N-methyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopiperazine-2-carboxamide (PubChem CID 177383278) has the molecular formula C19H17ClF4N4O2 and a molecular weight of 444.82 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-N-methyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopiperazine-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-N-methyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopiperazine-2-carboxamide
PubChem CID177383278
Molecular FormulaC19H17ClF4N4O2
Molecular Weight444.82 g/mol
Exact Mass444.10
IUPAC NameN-(3-chloro-4-fluorophenyl)-N-methyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopiperazine-2-carboxamide
SMILESCc1cc(C(F)(F)F)cc(N2CC(C(=O)N(C)c3ccc(F)c(Cl)c3)NCC2=O)n1
InChIInChI=1S/C19H17ClF4N4O2/c1-10-5-11(19(22,23)24)6-16(26-10)28-9-15(25-8-17(28)29)18(30)27(2)12-3-4-14(21)13(20)7-12/h3-7,15,25H,8-9H2,1-2H3
InChIKeyNOSJNNMNVSNYSC-UHFFFAOYSA-N
XLogP3.17
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.82
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-N-methyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopiperazine-2-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-N-methyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopiperazine-2-carboxamide (CID 177383278) is N-(3-chloro-4-fluorophenyl)-N-methyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopiperazine-2-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-N-methyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopiperazine-2-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-N-methyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopiperazine-2-carboxamide is Cc1cc(C(F)(F)F)cc(N2CC(C(=O)N(C)c3ccc(F)c(Cl)c3)NCC2=O)n1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-N-methyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopiperazine-2-carboxamide?
The InChIKey is NOSJNNMNVSNYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF4N4O2/c1-10-5-11(19(22,23)24)6-16(26-10)28-9-15(25-8-17(28)29)18(30)27(2)12-3-4-14(21)13(20)7-12/h3-7,15,25H,8-9H2,1-2H3.
What are the key properties of N-(3-chloro-4-fluorophenyl)-N-methyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopiperazine-2-carboxamide?
N-(3-chloro-4-fluorophenyl)-N-methyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopiperazine-2-carboxamide has a molecular weight of 444.82 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-N-methyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopiperazine-2-carboxamide is sourced from PubChem (CID 177383278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).