1-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-(4-morpholin-4-ylpiperidin-1-yl)ethanone

C27H36F6N4O2 — CID 89119701

IUPAC1-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-(4-morpholin-4-ylpiperidin-1-yl)ethanone
SMILESC=C(NCC1CCN(C(=O)CN2CCC(N3CCOCC3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H36F6N4O2/c1-19(21-14-22(26(28,29)30)16-23(15-21)27(31,32)33)34-17-20-2-8-37(9-3-20)25(38)18-35-6-4-24(5-7-35)36-10-12-39-13-11-36/h14-16,20,24,34H,1-13,17-18H2
InChIKeyMKBBBYDXNAHPRH-UHFFFAOYSA-N
MW562.60 g/mol
LogP4.32
Rot. Bonds7

About 1-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-(4-morpholin-4-ylpiperidin-1-yl)ethanone

1-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-(4-morpholin-4-ylpiperidin-1-yl)ethanone (PubChem CID 89119701) has the molecular formula C27H36F6N4O2 and a molecular weight of 562.60 g/mol. Its IUPAC name is 1-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-(4-morpholin-4-ylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-(4-morpholin-4-ylpiperidin-1-yl)ethanone
PubChem CID89119701
Molecular FormulaC27H36F6N4O2
Molecular Weight562.60 g/mol
Exact Mass562.27
IUPAC Name1-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-(4-morpholin-4-ylpiperidin-1-yl)ethanone
SMILESC=C(NCC1CCN(C(=O)CN2CCC(N3CCOCC3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H36F6N4O2/c1-19(21-14-22(26(28,29)30)16-23(15-21)27(31,32)33)34-17-20-2-8-37(9-3-20)25(38)18-35-6-4-24(5-7-35)36-10-12-39-13-11-36/h14-16,20,24,34H,1-13,17-18H2
InChIKeyMKBBBYDXNAHPRH-UHFFFAOYSA-N
XLogP4.32
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.60
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-(4-morpholin-4-ylpiperidin-1-yl)ethanone?
The IUPAC name of 1-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-(4-morpholin-4-ylpiperidin-1-yl)ethanone (CID 89119701) is 1-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-(4-morpholin-4-ylpiperidin-1-yl)ethanone.
What is the SMILES notation for 1-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-(4-morpholin-4-ylpiperidin-1-yl)ethanone?
The canonical SMILES for 1-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-(4-morpholin-4-ylpiperidin-1-yl)ethanone is C=C(NCC1CCN(C(=O)CN2CCC(N3CCOCC3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-(4-morpholin-4-ylpiperidin-1-yl)ethanone?
The InChIKey is MKBBBYDXNAHPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F6N4O2/c1-19(21-14-22(26(28,29)30)16-23(15-21)27(31,32)33)34-17-20-2-8-37(9-3-20)25(38)18-35-6-4-24(5-7-35)36-10-12-39-13-11-36/h14-16,20,24,34H,1-13,17-18H2.
What are the key properties of 1-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-(4-morpholin-4-ylpiperidin-1-yl)ethanone?
1-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-(4-morpholin-4-ylpiperidin-1-yl)ethanone has a molecular weight of 562.60 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-2-(4-morpholin-4-ylpiperidin-1-yl)ethanone is sourced from PubChem (CID 89119701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).