4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

C17H16ClF3N4O2 — CID 21037648

IUPAC4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ncccc2Cl)CC1
InChIInChI=1S/C17H16ClF3N4O2/c18-14-2-1-7-22-15(14)24-8-10-25(11-9-24)16(26)23-12-3-5-13(6-4-12)27-17(19,20)21/h1-7H,8-11H2,(H,23,26)
InChIKeyNPWGOHCQCPMUOW-UHFFFAOYSA-N
MW400.79 g/mol
LogP3.99
Rot. Bonds3

About 4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (PubChem CID 21037648) has the molecular formula C17H16ClF3N4O2 and a molecular weight of 400.79 g/mol. Its IUPAC name is 4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
PubChem CID21037648
Molecular FormulaC17H16ClF3N4O2
Molecular Weight400.79 g/mol
Exact Mass400.09
IUPAC Name4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ncccc2Cl)CC1
InChIInChI=1S/C17H16ClF3N4O2/c18-14-2-1-7-22-15(14)24-8-10-25(11-9-24)16(26)23-12-3-5-13(6-4-12)27-17(19,20)21/h1-7H,8-11H2,(H,23,26)
InChIKeyNPWGOHCQCPMUOW-UHFFFAOYSA-N
XLogP3.99
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.79
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (CID 21037648) is 4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ncccc2Cl)CC1.
What is the InChIKey of 4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The InChIKey is NPWGOHCQCPMUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N4O2/c18-14-2-1-7-22-15(14)24-8-10-25(11-9-24)16(26)23-12-3-5-13(6-4-12)27-17(19,20)21/h1-7H,8-11H2,(H,23,26).
What are the key properties of 4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide has a molecular weight of 400.79 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 21037648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).