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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Related Compounds

N-3-Pyridinyl-4-((3-((5-(trifluoromethyl)-2-pyridinyl)oxy)phenyl)methyl)-1-piperidinecarboxamide
CID 25154867
1-(2-(2-Tert-butylphenoxy)pyridin-3-yl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 11510579
1-(4-(Pyridin-4-yloxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 15942672
Jnj-40355003
CID 46863664
Rho-Kinase-IN-2
CID 155749520
4-(3-fluoranylpyridin-4-yl)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 155749636
1-[4-[(4-Methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-quinolin-6-yloxyphenyl)urea
CID 134294499
1-[(5-Fluoro-2-pyridinyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
CID 168286940
1-[2-(2-Tert-butylphenoxy)-3-pyridinyl]-3-(2-fluoro-4-morpholin-4-ylphenyl)urea
CID 68531481
1-[2-(2-Tert-butylphenoxy)-3-pyridinyl]-3-(4-piperidin-1-ylphenyl)urea
CID 68533305
1-Methyl-1-(1-methyl-2-pyridin-4-yl-ethyl)-3-(4-phenoxy-phenyl)-urea
CID 10915401
4-[[3-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]-N-pyridin-3-ylpiperidine-1-carboxamide
CID 127043920

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).