4-[[4-[2-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile

C30H30F4N4O2 — CID 90149777

IUPAC4-[[4-[2-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc5cc(F)ccc5c4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C30H30F4N4O2/c31-23-4-1-21-16-26(8-3-20(21)15-23)37-11-13-38(14-12-37)29(39)19-40-27-9-6-24(7-10-27)36-25-5-2-22(18-35)28(17-25)30(32,33)34/h1-5,8,15-17,24,27,36H,6-7,9-14,19H2
InChIKeyDJWBXULCOHXIQU-UHFFFAOYSA-N
MW554.59 g/mol
LogP5.96
Rot. Bonds6

About 4-[[4-[2-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile

4-[[4-[2-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 90149777) has the molecular formula C30H30F4N4O2 and a molecular weight of 554.59 g/mol. Its IUPAC name is 4-[[4-[2-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID90149777
Molecular FormulaC30H30F4N4O2
Molecular Weight554.59 g/mol
Exact Mass554.23
IUPAC Name4-[[4-[2-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc5cc(F)ccc5c4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C30H30F4N4O2/c31-23-4-1-21-16-26(8-3-20(21)15-23)37-11-13-38(14-12-37)29(39)19-40-27-9-6-24(7-10-27)36-25-5-2-22(18-35)28(17-25)30(32,33)34/h1-5,8,15-17,24,27,36H,6-7,9-14,19H2
InChIKeyDJWBXULCOHXIQU-UHFFFAOYSA-N
XLogP5.96
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.59
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[4-[2-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile (CID 90149777) is 4-[[4-[2-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[4-[2-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[4-[2-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc5cc(F)ccc5c4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-[[4-[2-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is DJWBXULCOHXIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F4N4O2/c31-23-4-1-21-16-26(8-3-20(21)15-23)37-11-13-38(14-12-37)29(39)19-40-27-9-6-24(7-10-27)36-25-5-2-22(18-35)28(17-25)30(32,33)34/h1-5,8,15-17,24,27,36H,6-7,9-14,19H2.
What are the key properties of 4-[[4-[2-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile?
4-[[4-[2-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 554.59 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90149777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).