N-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]pyridine-4-carboxamide

C27H23F7N4O3 — CID 59175860

IUPACN-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]pyridine-4-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1F)c1ccncc1
InChIInChI=1S/C27H23F7N4O3/c28-21-15-19(3-6-22(21)36-23(39)18-7-9-35-10-8-18)24(40)38-13-11-37(12-14-38)16-17-1-4-20(5-2-17)25(41,26(29,30)31)27(32,33)34/h1-10,15,41H,11-14,16H2,(H,36,39)
InChIKeyDIKNRCFHDFJRCU-UHFFFAOYSA-N
MW584.49 g/mol
LogP4.74
Rot. Bonds6

About N-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]pyridine-4-carboxamide

N-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]pyridine-4-carboxamide (PubChem CID 59175860) has the molecular formula C27H23F7N4O3 and a molecular weight of 584.49 g/mol. Its IUPAC name is N-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]pyridine-4-carboxamide
PubChem CID59175860
Molecular FormulaC27H23F7N4O3
Molecular Weight584.49 g/mol
Exact Mass584.17
IUPAC NameN-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]pyridine-4-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1F)c1ccncc1
InChIInChI=1S/C27H23F7N4O3/c28-21-15-19(3-6-22(21)36-23(39)18-7-9-35-10-8-18)24(40)38-13-11-37(12-14-38)16-17-1-4-20(5-2-17)25(41,26(29,30)31)27(32,33)34/h1-10,15,41H,11-14,16H2,(H,36,39)
InChIKeyDIKNRCFHDFJRCU-UHFFFAOYSA-N
XLogP4.74
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.49
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]pyridine-4-carboxamide?
The IUPAC name of N-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]pyridine-4-carboxamide (CID 59175860) is N-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]pyridine-4-carboxamide?
The canonical SMILES for N-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]pyridine-4-carboxamide is O=C(Nc1ccc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1F)c1ccncc1.
What is the InChIKey of N-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]pyridine-4-carboxamide?
The InChIKey is DIKNRCFHDFJRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F7N4O3/c28-21-15-19(3-6-22(21)36-23(39)18-7-9-35-10-8-18)24(40)38-13-11-37(12-14-38)16-17-1-4-20(5-2-17)25(41,26(29,30)31)27(32,33)34/h1-10,15,41H,11-14,16H2,(H,36,39).
What are the key properties of N-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]pyridine-4-carboxamide?
N-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]pyridine-4-carboxamide has a molecular weight of 584.49 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 59175860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).