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

C28H25F7N4O3 — CID 87253498

IUPACN-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-2-pyridin-4-ylacetamide
SMILESO=C(Cc1ccncc1)Nc1ccc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1F
InChIInChI=1S/C28H25F7N4O3/c29-22-16-20(3-6-23(22)37-24(40)15-18-7-9-36-10-8-18)25(41)39-13-11-38(12-14-39)17-19-1-4-21(5-2-19)26(42,27(30,31)32)28(33,34)35/h1-10,16,42H,11-15,17H2,(H,37,40)
InChIKeyJFGPUPHAVVYJCX-UHFFFAOYSA-N
MW598.52 g/mol
LogP4.67
Rot. Bonds7

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

N-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-2-pyridin-4-ylacetamide (PubChem CID 87253498) has the molecular formula C28H25F7N4O3 and a molecular weight of 598.52 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]-2-pyridin-4-ylacetamide.

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]-2-pyridin-4-ylacetamide
PubChem CID87253498
Molecular FormulaC28H25F7N4O3
Molecular Weight598.52 g/mol
Exact Mass598.18
IUPAC NameN-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-2-pyridin-4-ylacetamide
SMILESO=C(Cc1ccncc1)Nc1ccc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1F
InChIInChI=1S/C28H25F7N4O3/c29-22-16-20(3-6-23(22)37-24(40)15-18-7-9-36-10-8-18)25(41)39-13-11-38(12-14-39)17-19-1-4-21(5-2-19)26(42,27(30,31)32)28(33,34)35/h1-10,16,42H,11-15,17H2,(H,37,40)
InChIKeyJFGPUPHAVVYJCX-UHFFFAOYSA-N
XLogP4.67
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.52
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-2-pyridin-4-ylacetamide with MolForge

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Related Compounds

[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]carbamic acid
CID 91099351
1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-pyridin-2-ylurea
CID 44512329
1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(thian-4-yl)urea
CID 87253463
1-(1,1-dioxothian-4-yl)-3-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]urea
CID 44511447
1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(1-oxothian-4-yl)urea
CID 44512396
N-(cyclopropylmethyl)-2-[4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]acetamide
CID 59175900
1-[2-chloro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(4-hydroxycyclohexyl)urea
CID 44511980
N-[2-fluoro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635310
N-[2-fluoro-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 67505097
1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-3-pyrimidin-4-ylurea
CID 52919310
1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-(1-hydroxybutan-2-yl)urea
CID 72535256
[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 86781778

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]-2-pyridin-4-ylacetamide?
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]-2-pyridin-4-ylacetamide (CID 87253498) is N-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-2-pyridin-4-ylacetamide.
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]-2-pyridin-4-ylacetamide?
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]-2-pyridin-4-ylacetamide is O=C(Cc1ccncc1)Nc1ccc(C(=O)N2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1F.
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]-2-pyridin-4-ylacetamide?
The InChIKey is JFGPUPHAVVYJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F7N4O3/c29-22-16-20(3-6-23(22)37-24(40)15-18-7-9-36-10-8-18)25(41)39-13-11-38(12-14-39)17-19-1-4-21(5-2-19)26(42,27(30,31)32)28(33,34)35/h1-10,16,42H,11-15,17H2,(H,37,40).
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]-2-pyridin-4-ylacetamide?
N-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-2-pyridin-4-ylacetamide has a molecular weight of 598.52 g/mol, XLogP of 4.67, 7 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]-2-pyridin-4-ylacetamide is sourced from PubChem (CID 87253498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).