N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide

C18H15ClF6N4O — CID 21037669

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2ncccc2Cl)CC1
InChIInChI=1S/C18H15ClF6N4O/c19-14-2-1-3-26-15(14)28-4-6-29(7-5-28)16(30)27-13-9-11(17(20,21)22)8-12(10-13)18(23,24)25/h1-3,8-10H,4-7H2,(H,27,30)
InChIKeyVLHMTKBHZUMFMX-UHFFFAOYSA-N
MW452.79 g/mol
LogP5.13
Rot. Bonds2

About N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide (PubChem CID 21037669) has the molecular formula C18H15ClF6N4O and a molecular weight of 452.79 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide
PubChem CID21037669
Molecular FormulaC18H15ClF6N4O
Molecular Weight452.79 g/mol
Exact Mass452.08
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2ncccc2Cl)CC1
InChIInChI=1S/C18H15ClF6N4O/c19-14-2-1-3-26-15(14)28-4-6-29(7-5-28)16(30)27-13-9-11(17(20,21)22)8-12(10-13)18(23,24)25/h1-3,8-10H,4-7H2,(H,27,30)
InChIKeyVLHMTKBHZUMFMX-UHFFFAOYSA-N
XLogP5.13
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.79
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide (CID 21037669) is N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2ncccc2Cl)CC1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide?
The InChIKey is VLHMTKBHZUMFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF6N4O/c19-14-2-1-3-26-15(14)28-4-6-29(7-5-28)16(30)27-13-9-11(17(20,21)22)8-12(10-13)18(23,24)25/h1-3,8-10H,4-7H2,(H,27,30).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide has a molecular weight of 452.79 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide is sourced from PubChem (CID 21037669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).