4-[[1-[1-hydroxy-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile

C27H31F6N5O — CID 90988304

IUPAC4-[[1-[1-hydroxy-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NC2CCN(C(O)CCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C27H31F6N5O/c28-26(29,30)20-2-5-23(6-3-20)37-15-13-36(14-16-37)10-9-25(39)38-11-7-21(8-12-38)35-22-4-1-19(18-34)24(17-22)27(31,32)33/h1-6,17,21,25,35,39H,7-16H2
InChIKeyVQOSKJQRDWYXJP-UHFFFAOYSA-N
MW555.57 g/mol
LogP5.00
Rot. Bonds7

About 4-[[1-[1-hydroxy-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile

4-[[1-[1-hydroxy-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 90988304) has the molecular formula C27H31F6N5O and a molecular weight of 555.57 g/mol. Its IUPAC name is 4-[[1-[1-hydroxy-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[1-[1-hydroxy-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID90988304
Molecular FormulaC27H31F6N5O
Molecular Weight555.57 g/mol
Exact Mass555.24
IUPAC Name4-[[1-[1-hydroxy-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NC2CCN(C(O)CCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C27H31F6N5O/c28-26(29,30)20-2-5-23(6-3-20)37-15-13-36(14-16-37)10-9-25(39)38-11-7-21(8-12-38)35-22-4-1-19(18-34)24(17-22)27(31,32)33/h1-6,17,21,25,35,39H,7-16H2
InChIKeyVQOSKJQRDWYXJP-UHFFFAOYSA-N
XLogP5.00
TPSA65.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.57
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[1-hydroxy-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[1-[1-hydroxy-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile (CID 90988304) is 4-[[1-[1-hydroxy-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[1-[1-hydroxy-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[1-[1-hydroxy-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(NC2CCN(C(O)CCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-[[1-[1-hydroxy-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is VQOSKJQRDWYXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F6N5O/c28-26(29,30)20-2-5-23(6-3-20)37-15-13-36(14-16-37)10-9-25(39)38-11-7-21(8-12-38)35-22-4-1-19(18-34)24(17-22)27(31,32)33/h1-6,17,21,25,35,39H,7-16H2.
What are the key properties of 4-[[1-[1-hydroxy-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile?
4-[[1-[1-hydroxy-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 555.57 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[1-hydroxy-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90988304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).