N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(hydroxymethyl)quinoxaline-2-carboxamide

C26H29FN4O4 — CID 91551710

IUPACN-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(hydroxymethyl)quinoxaline-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1nc2ccccc2nc1CO)C(=O)N1CCC(Oc2ccc(F)cc2)CC1
InChIInChI=1S/C26H29FN4O4/c1-16(2)23(30-25(33)24-22(15-32)28-20-5-3-4-6-21(20)29-24)26(34)31-13-11-19(12-14-31)35-18-9-7-17(27)8-10-18/h3-10,16,19,23,32H,11-15H2,1-2H3,(H,30,33)/t23-/m0/s1
InChIKeyTYSCEYRRTYUINE-QHCPKHFHSA-N
MW480.54 g/mol
LogP3.09
Rot. Bonds7

About N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(hydroxymethyl)quinoxaline-2-carboxamide

N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(hydroxymethyl)quinoxaline-2-carboxamide (PubChem CID 91551710) has the molecular formula C26H29FN4O4 and a molecular weight of 480.54 g/mol. Its IUPAC name is N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(hydroxymethyl)quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(hydroxymethyl)quinoxaline-2-carboxamide
PubChem CID91551710
Molecular FormulaC26H29FN4O4
Molecular Weight480.54 g/mol
Exact Mass480.22
IUPAC NameN-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(hydroxymethyl)quinoxaline-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1nc2ccccc2nc1CO)C(=O)N1CCC(Oc2ccc(F)cc2)CC1
InChIInChI=1S/C26H29FN4O4/c1-16(2)23(30-25(33)24-22(15-32)28-20-5-3-4-6-21(20)29-24)26(34)31-13-11-19(12-14-31)35-18-9-7-17(27)8-10-18/h3-10,16,19,23,32H,11-15H2,1-2H3,(H,30,33)/t23-/m0/s1
InChIKeyTYSCEYRRTYUINE-QHCPKHFHSA-N
XLogP3.09
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-1-(4-hydroxypiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-oxo-4H-quinoxaline-2-carboxamide
CID 70814798
N-[(2S)-3-methyl-1-[4-[(5-methyl-2-pyridinyl)oxy]piperidin-1-yl]-1-oxobutan-2-yl]-3-oxo-4H-quinoxaline-2-carboxamide
CID 58170382
(2R)-2-amino-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride
CID 67530037
1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methylbutan-1-one
CID 110396913
4-chloro-N-[1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 112836632
N-[(2S)-1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 31187589
[(2R)-1-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 95869074
N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 119662801
N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-1-oxobutan-2-yl]-3-oxo-5,6,7,8-tetrahydro-4H-quinoxaline-2-carboxamide
CID 46862563
ethyl 1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]piperidine-4-carboxylate
CID 78780462
1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]-N-methylpiperidine-4-carboxamide
CID 55520284
[4-(4-fluorophenoxy)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 110396932

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(hydroxymethyl)quinoxaline-2-carboxamide?
The IUPAC name of N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(hydroxymethyl)quinoxaline-2-carboxamide (CID 91551710) is N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(hydroxymethyl)quinoxaline-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(hydroxymethyl)quinoxaline-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(hydroxymethyl)quinoxaline-2-carboxamide is CC(C)[C@H](NC(=O)c1nc2ccccc2nc1CO)C(=O)N1CCC(Oc2ccc(F)cc2)CC1.
What is the InChIKey of N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(hydroxymethyl)quinoxaline-2-carboxamide?
The InChIKey is TYSCEYRRTYUINE-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29FN4O4/c1-16(2)23(30-25(33)24-22(15-32)28-20-5-3-4-6-21(20)29-24)26(34)31-13-11-19(12-14-31)35-18-9-7-17(27)8-10-18/h3-10,16,19,23,32H,11-15H2,1-2H3,(H,30,33)/t23-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(hydroxymethyl)quinoxaline-2-carboxamide?
N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(hydroxymethyl)quinoxaline-2-carboxamide has a molecular weight of 480.54 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(hydroxymethyl)quinoxaline-2-carboxamide is sourced from PubChem (CID 91551710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).