4-[1-[3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]propanoyl]piperidin-4-yl]piperazine-1-carboxamide

C23H26F10N4O2 — CID 173094891

IUPAC4-[1-[3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]propanoyl]piperidin-4-yl]piperazine-1-carboxamide
SMILESNC(=O)N1CCN(C2CCN(C(=O)CCc3ccc(C(F)(F)C(F)(F)F)c(C(F)(F)C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C23H26F10N4O2/c24-20(25,22(28,29)30)16-3-1-14(13-17(16)21(26,27)23(31,32)33)2-4-18(38)36-7-5-15(6-8-36)35-9-11-37(12-10-35)19(34)39/h1,3,13,15H,2,4-12H2,(H2,34,39)
InChIKeyLCONFABTNWYERU-UHFFFAOYSA-N
MW580.47 g/mol
LogP4.61
Rot. Bonds6

About 4-[1-[3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]propanoyl]piperidin-4-yl]piperazine-1-carboxamide

4-[1-[3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]propanoyl]piperidin-4-yl]piperazine-1-carboxamide (PubChem CID 173094891) has the molecular formula C23H26F10N4O2 and a molecular weight of 580.47 g/mol. Its IUPAC name is 4-[1-[3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]propanoyl]piperidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[1-[3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]propanoyl]piperidin-4-yl]piperazine-1-carboxamide
PubChem CID173094891
Molecular FormulaC23H26F10N4O2
Molecular Weight580.47 g/mol
Exact Mass580.19
IUPAC Name4-[1-[3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]propanoyl]piperidin-4-yl]piperazine-1-carboxamide
SMILESNC(=O)N1CCN(C2CCN(C(=O)CCc3ccc(C(F)(F)C(F)(F)F)c(C(F)(F)C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C23H26F10N4O2/c24-20(25,22(28,29)30)16-3-1-14(13-17(16)21(26,27)23(31,32)33)2-4-18(38)36-7-5-15(6-8-36)35-9-11-37(12-10-35)19(34)39/h1,3,13,15H,2,4-12H2,(H2,34,39)
InChIKeyLCONFABTNWYERU-UHFFFAOYSA-N
XLogP4.61
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.47
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[3-(2H-benzotriazol-5-yl)propanoyl]piperazin-1-yl]piperidine-1-carboxamide
CID 18452009
4-[1-[3-(3,4-diethylphenyl)propanoyl]piperidin-4-yl]piperazine-1-carboxamide
CID 173094944
3-(4-aminophenyl)-1-(4-cyclopropylpiperazin-1-yl)propan-1-one
CID 61116139
4-[1-[3-(3,4-diethylphenyl)propanoyl]azetidin-3-yl]piperazine-1-carboxamide
CID 173095090
[(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
1-(4-cyclopropylpiperazin-1-yl)-3-(3-fluorophenyl)propan-1-one
CID 86853553
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one
CID 90617254
1-(4-cyclopropylpiperazin-1-yl)-3-phenylpropan-1-one
CID 110708530
4-(3-phenylpropanoyl)piperazine-1-carboxamide
CID 57085481
1-(3-piperazin-1-ylpyrrolidin-1-yl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 120996743
3-(1,3-benzodioxol-5-yl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one;1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 158332053
1-(4-cyclopentylpiperazin-1-yl)-3-(4-propan-2-ylphenyl)propan-1-one
CID 55774449

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]propanoyl]piperidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of 4-[1-[3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]propanoyl]piperidin-4-yl]piperazine-1-carboxamide (CID 173094891) is 4-[1-[3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]propanoyl]piperidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[1-[3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]propanoyl]piperidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-[1-[3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]propanoyl]piperidin-4-yl]piperazine-1-carboxamide is NC(=O)N1CCN(C2CCN(C(=O)CCc3ccc(C(F)(F)C(F)(F)F)c(C(F)(F)C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of 4-[1-[3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]propanoyl]piperidin-4-yl]piperazine-1-carboxamide?
The InChIKey is LCONFABTNWYERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F10N4O2/c24-20(25,22(28,29)30)16-3-1-14(13-17(16)21(26,27)23(31,32)33)2-4-18(38)36-7-5-15(6-8-36)35-9-11-37(12-10-35)19(34)39/h1,3,13,15H,2,4-12H2,(H2,34,39).
What are the key properties of 4-[1-[3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]propanoyl]piperidin-4-yl]piperazine-1-carboxamide?
4-[1-[3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]propanoyl]piperidin-4-yl]piperazine-1-carboxamide has a molecular weight of 580.47 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[3,4-bis(1,1,2,2,2-pentafluoroethyl)phenyl]propanoyl]piperidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 173094891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).