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

C30H29F5N4O2 — CID 90150046

IUPAC4-[[4-[2-[4-(1,6-difluoronaphthalen-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc5cc(F)ccc5c4F)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C30H29F5N4O2/c31-21-3-9-25-19(15-21)2-10-27(29(25)32)38-11-13-39(14-12-38)28(40)18-41-24-7-5-22(6-8-24)37-23-4-1-20(17-36)26(16-23)30(33,34)35/h1-4,9-10,15-16,22,24,37H,5-8,11-14,18H2
InChIKeyVWEBAPUTPXHWHH-UHFFFAOYSA-N
MW572.58 g/mol
LogP6.10
Rot. Bonds6

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

4-[[4-[2-[4-(1,6-difluoronaphthalen-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 90150046) has the molecular formula C30H29F5N4O2 and a molecular weight of 572.58 g/mol. Its IUPAC name is 4-[[4-[2-[4-(1,6-difluoronaphthalen-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-[4-(1,6-difluoronaphthalen-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID90150046
Molecular FormulaC30H29F5N4O2
Molecular Weight572.58 g/mol
Exact Mass572.22
IUPAC Name4-[[4-[2-[4-(1,6-difluoronaphthalen-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc5cc(F)ccc5c4F)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C30H29F5N4O2/c31-21-3-9-25-19(15-21)2-10-27(29(25)32)38-11-13-39(14-12-38)28(40)18-41-24-7-5-22(6-8-24)37-23-4-1-20(17-36)26(16-23)30(33,34)35/h1-4,9-10,15-16,22,24,37H,5-8,11-14,18H2
InChIKeyVWEBAPUTPXHWHH-UHFFFAOYSA-N
XLogP6.10
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.58
LogP ≤ 56.10
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-(1,6-difluoronaphthalen-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[4-[2-[4-(1,6-difluoronaphthalen-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile (CID 90150046) is 4-[[4-[2-[4-(1,6-difluoronaphthalen-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[4-[2-[4-(1,6-difluoronaphthalen-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[4-[2-[4-(1,6-difluoronaphthalen-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(NC2CCC(OCC(=O)N3CCN(c4ccc5cc(F)ccc5c4F)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-[[4-[2-[4-(1,6-difluoronaphthalen-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is VWEBAPUTPXHWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F5N4O2/c31-21-3-9-25-19(15-21)2-10-27(29(25)32)38-11-13-39(14-12-38)28(40)18-41-24-7-5-22(6-8-24)37-23-4-1-20(17-36)26(16-23)30(33,34)35/h1-4,9-10,15-16,22,24,37H,5-8,11-14,18H2.
What are the key properties of 4-[[4-[2-[4-(1,6-difluoronaphthalen-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile?
4-[[4-[2-[4-(1,6-difluoronaphthalen-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 572.58 g/mol, XLogP of 6.10, 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-(1,6-difluoronaphthalen-2-yl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90150046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).