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

C25H25F6N5O2 — CID 171093223

IUPACN-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-pyrazol-1-ylethyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)N1CCN(CCn2cccn2)CC1
InChIInChI=1S/C25H25F6N5O2/c26-24(27,28)19-14-18(15-20(16-19)25(29,30)31)17-38-22-4-2-21(3-5-22)33-23(37)35-11-8-34(9-12-35)10-13-36-7-1-6-32-36/h1-7,14-16H,8-13,17H2,(H,33,37)
InChIKeyAMCFIILIMLHHOK-UHFFFAOYSA-N
MW541.50 g/mol
LogP5.35
Rot. Bonds7

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

N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-pyrazol-1-ylethyl)piperazine-1-carboxamide (PubChem CID 171093223) has the molecular formula C25H25F6N5O2 and a molecular weight of 541.50 g/mol. Its IUPAC name is N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-pyrazol-1-ylethyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-pyrazol-1-ylethyl)piperazine-1-carboxamide
PubChem CID171093223
Molecular FormulaC25H25F6N5O2
Molecular Weight541.50 g/mol
Exact Mass541.19
IUPAC NameN-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-pyrazol-1-ylethyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)N1CCN(CCn2cccn2)CC1
InChIInChI=1S/C25H25F6N5O2/c26-24(27,28)19-14-18(15-20(16-19)25(29,30)31)17-38-22-4-2-21(3-5-22)33-23(37)35-11-8-34(9-12-35)10-13-36-7-1-6-32-36/h1-7,14-16H,8-13,17H2,(H,33,37)
InChIKeyAMCFIILIMLHHOK-UHFFFAOYSA-N
XLogP5.35
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.50
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-pyrazol-1-ylethyl)piperazine-1-carboxamide?
The IUPAC name of N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-pyrazol-1-ylethyl)piperazine-1-carboxamide (CID 171093223) is N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-pyrazol-1-ylethyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-pyrazol-1-ylethyl)piperazine-1-carboxamide?
The canonical SMILES for N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-pyrazol-1-ylethyl)piperazine-1-carboxamide is O=C(Nc1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)N1CCN(CCn2cccn2)CC1.
What is the InChIKey of N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-pyrazol-1-ylethyl)piperazine-1-carboxamide?
The InChIKey is AMCFIILIMLHHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F6N5O2/c26-24(27,28)19-14-18(15-20(16-19)25(29,30)31)17-38-22-4-2-21(3-5-22)33-23(37)35-11-8-34(9-12-35)10-13-36-7-1-6-32-36/h1-7,14-16H,8-13,17H2,(H,33,37).
What are the key properties of N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-pyrazol-1-ylethyl)piperazine-1-carboxamide?
N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-pyrazol-1-ylethyl)piperazine-1-carboxamide has a molecular weight of 541.50 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-pyrazol-1-ylethyl)piperazine-1-carboxamide is sourced from PubChem (CID 171093223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).