[3,5-bis(trifluoromethyl)phenyl]-[4-[2-(morpholin-4-ylamino)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride

C30H34Cl2F6N4O2 — CID 18703564

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[4-[2-(morpholin-4-ylamino)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CCNN2CCOCC2)CC1Cc1ccc2ccccc2c1
InChIInChI=1S/C30H32F6N4O2.2ClH/c31-29(32,33)25-17-24(18-26(19-25)30(34,35)36)28(41)40-10-9-38(8-7-37-39-11-13-42-14-12-39)20-27(40)16-21-5-6-22-3-1-2-4-23(22)15-21;;/h1-6,15,17-19,27,37H,7-14,16,20H2;2*1H
InChIKeyDRRWBFBUOXCEES-UHFFFAOYSA-N
MW667.52 g/mol
LogP5.93
Rot. Bonds7

About [3,5-bis(trifluoromethyl)phenyl]-[4-[2-(morpholin-4-ylamino)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride

[3,5-bis(trifluoromethyl)phenyl]-[4-[2-(morpholin-4-ylamino)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 18703564) has the molecular formula C30H34Cl2F6N4O2 and a molecular weight of 667.52 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[4-[2-(morpholin-4-ylamino)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[4-[2-(morpholin-4-ylamino)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID18703564
Molecular FormulaC30H34Cl2F6N4O2
Molecular Weight667.52 g/mol
Exact Mass666.20
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[4-[2-(morpholin-4-ylamino)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CCNN2CCOCC2)CC1Cc1ccc2ccccc2c1
InChIInChI=1S/C30H32F6N4O2.2ClH/c31-29(32,33)25-17-24(18-26(19-25)30(34,35)36)28(41)40-10-9-38(8-7-37-39-11-13-42-14-12-39)20-27(40)16-21-5-6-22-3-1-2-4-23(22)15-21;;/h1-6,15,17-19,27,37H,7-14,16,20H2;2*1H
InChIKeyDRRWBFBUOXCEES-UHFFFAOYSA-N
XLogP5.93
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.52
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[4-[2-(morpholin-4-ylamino)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[4-[2-(morpholin-4-ylamino)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride (CID 18703564) is [3,5-bis(trifluoromethyl)phenyl]-[4-[2-(morpholin-4-ylamino)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[4-[2-(morpholin-4-ylamino)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[4-[2-(morpholin-4-ylamino)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride is Cl.Cl.O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CCNN2CCOCC2)CC1Cc1ccc2ccccc2c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[4-[2-(morpholin-4-ylamino)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is DRRWBFBUOXCEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F6N4O2.2ClH/c31-29(32,33)25-17-24(18-26(19-25)30(34,35)36)28(41)40-10-9-38(8-7-37-39-11-13-42-14-12-39)20-27(40)16-21-5-6-22-3-1-2-4-23(22)15-21;;/h1-6,15,17-19,27,37H,7-14,16,20H2;2*1H.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[4-[2-(morpholin-4-ylamino)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride?
[3,5-bis(trifluoromethyl)phenyl]-[4-[2-(morpholin-4-ylamino)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 667.52 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[4-[2-(morpholin-4-ylamino)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 18703564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).