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

C28H27F6N3O2 — CID 171093229

IUPACN-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-phenylethyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C28H27F6N3O2/c29-27(30,31)22-16-21(17-23(18-22)28(32,33)34)19-39-25-8-6-24(7-9-25)35-26(38)37-14-12-36(13-15-37)11-10-20-4-2-1-3-5-20/h1-9,16-18H,10-15,19H2,(H,35,38)
InChIKeyNRKDCQRRWOXIIH-UHFFFAOYSA-N
MW551.53 g/mol
LogP6.70
Rot. Bonds7

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

N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-phenylethyl)piperazine-1-carboxamide (PubChem CID 171093229) has the molecular formula C28H27F6N3O2 and a molecular weight of 551.53 g/mol. Its IUPAC name is N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-phenylethyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-phenylethyl)piperazine-1-carboxamide
PubChem CID171093229
Molecular FormulaC28H27F6N3O2
Molecular Weight551.53 g/mol
Exact Mass551.20
IUPAC NameN-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-phenylethyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C28H27F6N3O2/c29-27(30,31)22-16-21(17-23(18-22)28(32,33)34)19-39-25-8-6-24(7-9-25)35-26(38)37-14-12-36(13-15-37)11-10-20-4-2-1-3-5-20/h1-9,16-18H,10-15,19H2,(H,35,38)
InChIKeyNRKDCQRRWOXIIH-UHFFFAOYSA-N
XLogP6.70
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.53
LogP ≤ 56.70
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-phenylethyl)piperazine-1-carboxamide?
The IUPAC name of N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-phenylethyl)piperazine-1-carboxamide (CID 171093229) is N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-phenylethyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-phenylethyl)piperazine-1-carboxamide?
The canonical SMILES for N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-phenylethyl)piperazine-1-carboxamide is O=C(Nc1ccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)N1CCN(CCc2ccccc2)CC1.
What is the InChIKey of N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-phenylethyl)piperazine-1-carboxamide?
The InChIKey is NRKDCQRRWOXIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F6N3O2/c29-27(30,31)22-16-21(17-23(18-22)28(32,33)34)19-39-25-8-6-24(7-9-25)35-26(38)37-14-12-36(13-15-37)11-10-20-4-2-1-3-5-20/h1-9,16-18H,10-15,19H2,(H,35,38).
What are the key properties of N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-phenylethyl)piperazine-1-carboxamide?
N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-phenylethyl)piperazine-1-carboxamide has a molecular weight of 551.53 g/mol, XLogP of 6.70, 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-phenylethyl)piperazine-1-carboxamide is sourced from PubChem (CID 171093229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).