[(2R)-3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]azanide

C23H27F10N4O- — CID 162238818

IUPAC[(2R)-3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]azanide
SMILESCN1CCN(C2CCN(C(=O)[C@H]([NH-])Cc3ccc(C(F)(F)C(F)(F)F)c(C(F)(F)C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C23H27F10N4O/c1-35-8-10-36(11-9-35)15-4-6-37(7-5-15)19(38)18(34)13-14-2-3-16(20(24,25)22(28,29)30)17(12-14)21(26,27)23(31,32)33/h2-3,12,15,18,34H,4-11,13H2,1H3/q-1/t18-/m1/s1
InChIKeyZWKUJVVBOCXZLN-GOSISDBHSA-N
MW565.48 g/mol
LogP5.20
Rot. Bonds6

About [(2R)-3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]azanide

[(2R)-3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]azanide (PubChem CID 162238818) has the molecular formula C23H27F10N4O- and a molecular weight of 565.48 g/mol. Its IUPAC name is [(2R)-3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]azanide.

Molecular Properties

Compound Name[(2R)-3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]azanide
PubChem CID162238818
Molecular FormulaC23H27F10N4O-
Molecular Weight565.48 g/mol
Exact Mass565.20
IUPAC Name[(2R)-3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]azanide
SMILESCN1CCN(C2CCN(C(=O)[C@H]([NH-])Cc3ccc(C(F)(F)C(F)(F)F)c(C(F)(F)C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C23H27F10N4O/c1-35-8-10-36(11-9-35)15-4-6-37(7-5-15)19(38)18(34)13-14-2-3-16(20(24,25)22(28,29)30)17(12-14)21(26,27)23(31,32)33/h2-3,12,15,18,34H,4-11,13H2,1H3/q-1/t18-/m1/s1
InChIKeyZWKUJVVBOCXZLN-GOSISDBHSA-N
XLogP5.20
TPSA50.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.48
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]azanide?
The IUPAC name of [(2R)-3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]azanide (CID 162238818) is [(2R)-3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]azanide.
What is the SMILES notation for [(2R)-3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]azanide?
The canonical SMILES for [(2R)-3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]azanide is CN1CCN(C2CCN(C(=O)[C@H]([NH-])Cc3ccc(C(F)(F)C(F)(F)F)c(C(F)(F)C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of [(2R)-3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]azanide?
The InChIKey is ZWKUJVVBOCXZLN-GOSISDBHSA-N. The full InChI is InChI=1S/C23H27F10N4O/c1-35-8-10-36(11-9-35)15-4-6-37(7-5-15)19(38)18(34)13-14-2-3-16(20(24,25)22(28,29)30)17(12-14)21(26,27)23(31,32)33/h2-3,12,15,18,34H,4-11,13H2,1H3/q-1/t18-/m1/s1.
What are the key properties of [(2R)-3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]azanide?
[(2R)-3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]azanide has a molecular weight of 565.48 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl]azanide is sourced from PubChem (CID 162238818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).