N-pyridin-3-yl-4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide

C24H23F3N4O2 — CID 52914987

IUPACN-pyridin-3-yl-4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide
SMILESO=C(Nc1cccnc1)N1CCN(Cc2cccc(Oc3ccc(C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C24H23F3N4O2/c25-24(26,27)19-6-8-21(9-7-19)33-22-5-1-3-18(15-22)17-30-11-13-31(14-12-30)23(32)29-20-4-2-10-28-16-20/h1-10,15-16H,11-14,17H2,(H,29,32)
InChIKeySPHMULZVQSPWSF-UHFFFAOYSA-N
MW456.47 g/mol
LogP5.24
Rot. Bonds5

About N-pyridin-3-yl-4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide

N-pyridin-3-yl-4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide (PubChem CID 52914987) has the molecular formula C24H23F3N4O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is N-pyridin-3-yl-4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-pyridin-3-yl-4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide
PubChem CID52914987
Molecular FormulaC24H23F3N4O2
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC NameN-pyridin-3-yl-4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide
SMILESO=C(Nc1cccnc1)N1CCN(Cc2cccc(Oc3ccc(C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C24H23F3N4O2/c25-24(26,27)19-6-8-21(9-7-19)33-22-5-1-3-18(15-22)17-30-11-13-31(14-12-30)23(32)29-20-4-2-10-28-16-20/h1-10,15-16H,11-14,17H2,(H,29,32)
InChIKeySPHMULZVQSPWSF-UHFFFAOYSA-N
XLogP5.24
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.47
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-pyridin-3-yl-4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-pyridin-3-yl-4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide (CID 52914987) is N-pyridin-3-yl-4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-pyridin-3-yl-4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-pyridin-3-yl-4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide is O=C(Nc1cccnc1)N1CCN(Cc2cccc(Oc3ccc(C(F)(F)F)cc3)c2)CC1.
What is the InChIKey of N-pyridin-3-yl-4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is SPHMULZVQSPWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O2/c25-24(26,27)19-6-8-21(9-7-19)33-22-5-1-3-18(15-22)17-30-11-13-31(14-12-30)23(32)29-20-4-2-10-28-16-20/h1-10,15-16H,11-14,17H2,(H,29,32).
What are the key properties of N-pyridin-3-yl-4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide?
N-pyridin-3-yl-4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 456.47 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridin-3-yl-4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 52914987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).