N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-pyridin-3-ylethyl)piperazine-1-carboxamide

C27H26F6N4O2 — CID 171093232

IUPACN-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-pyridin-3-ylethyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)N1CCN(CCc2cccnc2)CC1
InChIInChI=1S/C27H26F6N4O2/c28-26(29,30)21-14-20(15-22(16-21)27(31,32)33)18-39-24-5-3-23(4-6-24)35-25(38)37-12-10-36(11-13-37)9-7-19-2-1-8-34-17-19/h1-6,8,14-17H,7,9-13,18H2,(H,35,38)
InChIKeyHLVJTSZNBNLXCS-UHFFFAOYSA-N
MW552.52 g/mol
LogP6.09
Rot. Bonds7

About N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-pyridin-3-ylethyl)piperazine-1-carboxamide

N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-pyridin-3-ylethyl)piperazine-1-carboxamide (PubChem CID 171093232) has the molecular formula C27H26F6N4O2 and a molecular weight of 552.52 g/mol. Its IUPAC name is N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-pyridin-3-ylethyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-pyridin-3-ylethyl)piperazine-1-carboxamide
PubChem CID171093232
Molecular FormulaC27H26F6N4O2
Molecular Weight552.52 g/mol
Exact Mass552.20
IUPAC NameN-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-pyridin-3-ylethyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)N1CCN(CCc2cccnc2)CC1
InChIInChI=1S/C27H26F6N4O2/c28-26(29,30)21-14-20(15-22(16-21)27(31,32)33)18-39-24-5-3-23(4-6-24)35-25(38)37-12-10-36(11-13-37)9-7-19-2-1-8-34-17-19/h1-6,8,14-17H,7,9-13,18H2,(H,35,38)
InChIKeyHLVJTSZNBNLXCS-UHFFFAOYSA-N
XLogP6.09
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.52
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-pyridin-3-ylethyl)piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-imidazol-1-ylethyl)piperazine-1-carboxamide
CID 171093247
N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 3810723
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-(2-pyridin-3-ylethyl)piperazine-1-carboxylate
CID 11225224
4-(pyridin-3-ylmethyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]piperazine-1-carboxamide
CID 55743974
N-(3,4-difluorophenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108549
N-[6-(4-fluorophenoxy)-3-pyridinyl]-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 55743828
4-acetyl-N-(4-phenylmethoxyphenyl)piperazine-1-carboxamide
CID 108988713
N-(4-butylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 17149102
4-[2-(3-methoxyphenyl)ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 113109366
N-(4-propan-2-ylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 17149206
4-(2-methoxyethyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113104985
N-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(pyridin-4-ylmethoxy)pyrazin-2-yl]piperazine-1-carboxamide
CID 11756624

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-pyridin-3-ylethyl)piperazine-1-carboxamide?
The IUPAC name of N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-pyridin-3-ylethyl)piperazine-1-carboxamide (CID 171093232) is N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-pyridin-3-ylethyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-pyridin-3-ylethyl)piperazine-1-carboxamide?
The canonical SMILES for N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-pyridin-3-ylethyl)piperazine-1-carboxamide is O=C(Nc1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)N1CCN(CCc2cccnc2)CC1.
What is the InChIKey of N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-pyridin-3-ylethyl)piperazine-1-carboxamide?
The InChIKey is HLVJTSZNBNLXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F6N4O2/c28-26(29,30)21-14-20(15-22(16-21)27(31,32)33)18-39-24-5-3-23(4-6-24)35-25(38)37-12-10-36(11-13-37)9-7-19-2-1-8-34-17-19/h1-6,8,14-17H,7,9-13,18H2,(H,35,38).
What are the key properties of N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-pyridin-3-ylethyl)piperazine-1-carboxamide?
N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-pyridin-3-ylethyl)piperazine-1-carboxamide has a molecular weight of 552.52 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-pyridin-3-ylethyl)piperazine-1-carboxamide is sourced from PubChem (CID 171093232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).