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

C29H29F6N3O2 — CID 171093226

IUPACN-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-[2-(4-methylphenyl)ethyl]piperazine-1-carboxamide
SMILESCc1ccc(CCN2CCN(C(=O)Nc3ccc(OCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)CC2)cc1
InChIInChI=1S/C29H29F6N3O2/c1-20-2-4-21(5-3-20)10-11-37-12-14-38(15-13-37)27(39)36-25-6-8-26(9-7-25)40-19-22-16-23(28(30,31)32)18-24(17-22)29(33,34)35/h2-9,16-18H,10-15,19H2,1H3,(H,36,39)
InChIKeyZEUZSQGPKJBBDU-UHFFFAOYSA-N
MW565.56 g/mol
LogP7.00
Rot. Bonds7

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

N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-[2-(4-methylphenyl)ethyl]piperazine-1-carboxamide (PubChem CID 171093226) has the molecular formula C29H29F6N3O2 and a molecular weight of 565.56 g/mol. Its IUPAC name is N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-[2-(4-methylphenyl)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-[2-(4-methylphenyl)ethyl]piperazine-1-carboxamide
PubChem CID171093226
Molecular FormulaC29H29F6N3O2
Molecular Weight565.56 g/mol
Exact Mass565.22
IUPAC NameN-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-[2-(4-methylphenyl)ethyl]piperazine-1-carboxamide
SMILESCc1ccc(CCN2CCN(C(=O)Nc3ccc(OCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)CC2)cc1
InChIInChI=1S/C29H29F6N3O2/c1-20-2-4-21(5-3-20)10-11-37-12-14-38(15-13-37)27(39)36-25-6-8-26(9-7-25)40-19-22-16-23(28(30,31)32)18-24(17-22)29(33,34)35/h2-9,16-18H,10-15,19H2,1H3,(H,36,39)
InChIKeyZEUZSQGPKJBBDU-UHFFFAOYSA-N
XLogP7.00
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.56
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-[2-(4-methylphenyl)ethyl]piperazine-1-carboxamide?
The IUPAC name of N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-[2-(4-methylphenyl)ethyl]piperazine-1-carboxamide (CID 171093226) is N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-[2-(4-methylphenyl)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-[2-(4-methylphenyl)ethyl]piperazine-1-carboxamide?
The canonical SMILES for N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-[2-(4-methylphenyl)ethyl]piperazine-1-carboxamide is Cc1ccc(CCN2CCN(C(=O)Nc3ccc(OCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)CC2)cc1.
What is the InChIKey of N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-[2-(4-methylphenyl)ethyl]piperazine-1-carboxamide?
The InChIKey is ZEUZSQGPKJBBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F6N3O2/c1-20-2-4-21(5-3-20)10-11-37-12-14-38(15-13-37)27(39)36-25-6-8-26(9-7-25)40-19-22-16-23(28(30,31)32)18-24(17-22)29(33,34)35/h2-9,16-18H,10-15,19H2,1H3,(H,36,39).
What are the key properties of N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-[2-(4-methylphenyl)ethyl]piperazine-1-carboxamide?
N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-[2-(4-methylphenyl)ethyl]piperazine-1-carboxamide has a molecular weight of 565.56 g/mol, XLogP of 7.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-[2-(4-methylphenyl)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 171093226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).