N-[4-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(difluoromethyl)pyrazine-2-carboxamide

C19H21ClF3N5O3 — CID 146458072

IUPACN-[4-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(difluoromethyl)pyrazine-2-carboxamide
SMILESO=C(NN1CCN(CC(O)COc2ccc(Cl)c(F)c2)CC1)c1cnc(C(F)F)cn1
InChIInChI=1S/C19H21ClF3N5O3/c20-14-2-1-13(7-15(14)21)31-11-12(29)10-27-3-5-28(6-4-27)26-19(30)17-9-24-16(8-25-17)18(22)23/h1-2,7-9,12,18,29H,3-6,10-11H2,(H,26,30)
InChIKeyUUMLJERDAACSJK-UHFFFAOYSA-N
MW459.86 g/mol
LogP1.91
Rot. Bonds8

About N-[4-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(difluoromethyl)pyrazine-2-carboxamide

N-[4-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(difluoromethyl)pyrazine-2-carboxamide (PubChem CID 146458072) has the molecular formula C19H21ClF3N5O3 and a molecular weight of 459.86 g/mol. Its IUPAC name is N-[4-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(difluoromethyl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(difluoromethyl)pyrazine-2-carboxamide
PubChem CID146458072
Molecular FormulaC19H21ClF3N5O3
Molecular Weight459.86 g/mol
Exact Mass459.13
IUPAC NameN-[4-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(difluoromethyl)pyrazine-2-carboxamide
SMILESO=C(NN1CCN(CC(O)COc2ccc(Cl)c(F)c2)CC1)c1cnc(C(F)F)cn1
InChIInChI=1S/C19H21ClF3N5O3/c20-14-2-1-13(7-15(14)21)31-11-12(29)10-27-3-5-28(6-4-27)26-19(30)17-9-24-16(8-25-17)18(22)23/h1-2,7-9,12,18,29H,3-6,10-11H2,(H,26,30)
InChIKeyUUMLJERDAACSJK-UHFFFAOYSA-N
XLogP1.91
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.86
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 146458113
N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(difluoromethyl)pyrazine-2-carboxamide
CID 146458071
N'-[2-(4-chlorophenoxy)acetyl]-2-pyrazinecarbohydrazide
CID 793936
(4-Chlorophenyl) 3-[(4,4-difluoropiperidin-1-yl)carbamoyl]pyrazine-2-carboxylate
CID 69553719
5-chloro-N-[4-[[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]pyridine-2-carboxamide
CID 146457766
5-chloro-N-[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]pyridine-2-carboxamide
CID 146457770
5-chloro-N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]pyridine-2-carboxamide
CID 146458044
5-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]pyridine-2-carboxamide
CID 146458046
N-[4-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 146458114
N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-isocyanopyridine-2-carboxamide
CID 153468714
N-[3-[[2-(4-chlorophenoxy)acetyl]amino]but-3-enyl]-5-(difluoromethyl)pyrazine-2-carboxamide
CID 155264451
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]pyrazine-2-carboxamide
CID 155264456

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(difluoromethyl)pyrazine-2-carboxamide?
The IUPAC name of N-[4-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(difluoromethyl)pyrazine-2-carboxamide (CID 146458072) is N-[4-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(difluoromethyl)pyrazine-2-carboxamide.
What is the SMILES notation for N-[4-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(difluoromethyl)pyrazine-2-carboxamide?
The canonical SMILES for N-[4-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(difluoromethyl)pyrazine-2-carboxamide is O=C(NN1CCN(CC(O)COc2ccc(Cl)c(F)c2)CC1)c1cnc(C(F)F)cn1.
What is the InChIKey of N-[4-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(difluoromethyl)pyrazine-2-carboxamide?
The InChIKey is UUMLJERDAACSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N5O3/c20-14-2-1-13(7-15(14)21)31-11-12(29)10-27-3-5-28(6-4-27)26-19(30)17-9-24-16(8-25-17)18(22)23/h1-2,7-9,12,18,29H,3-6,10-11H2,(H,26,30).
What are the key properties of N-[4-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(difluoromethyl)pyrazine-2-carboxamide?
N-[4-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(difluoromethyl)pyrazine-2-carboxamide has a molecular weight of 459.86 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-5-(difluoromethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 146458072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).