[3-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamic acid

C19H19F3N6O3 — CID 129240989

IUPAC[3-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamic acid
SMILESC[C@H]1C[C@@H](NC(=O)C(NC(=O)O)C(F)(F)F)CN(c2ccc(C#N)c3nccnc23)C1
InChIInChI=1S/C19H19F3N6O3/c1-10-6-12(26-17(29)16(19(20,21)22)27-18(30)31)9-28(8-10)13-3-2-11(7-23)14-15(13)25-5-4-24-14/h2-5,10,12,16,27H,6,8-9H2,1H3,(H,26,29)(H,30,31)/t10-,12+,16?/m0/s1
InChIKeyPGGVUSWWCMIGHB-FBQUQXAYSA-N
MW436.39 g/mol
LogP2.03
Rot. Bonds4

About [3-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamic acid

[3-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamic acid (PubChem CID 129240989) has the molecular formula C19H19F3N6O3 and a molecular weight of 436.39 g/mol. Its IUPAC name is [3-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[3-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamic acid
PubChem CID129240989
Molecular FormulaC19H19F3N6O3
Molecular Weight436.39 g/mol
Exact Mass436.15
IUPAC Name[3-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamic acid
SMILESC[C@H]1C[C@@H](NC(=O)C(NC(=O)O)C(F)(F)F)CN(c2ccc(C#N)c3nccnc23)C1
InChIInChI=1S/C19H19F3N6O3/c1-10-6-12(26-17(29)16(19(20,21)22)27-18(30)31)9-28(8-10)13-3-2-11(7-23)14-15(13)25-5-4-24-14/h2-5,10,12,16,27H,6,8-9H2,1H3,(H,26,29)(H,30,31)/t10-,12+,16?/m0/s1
InChIKeyPGGVUSWWCMIGHB-FBQUQXAYSA-N
XLogP2.03
TPSA131.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [3-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3-hydroxy-4,4-dimethylpentanamide
CID 129240646
(3R)-N-[(3R,5R)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3-hydroxy-4,4-dimethylpentanamide
CID 169078053
2-amino-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetamide
CID 129241344
(3R)-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-3-methylpentanamide
CID 129241062
N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(1,1-dioxothietan-3-yl)acetamide
CID 146329452
N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]cyclopentanecarboxamide
CID 166764754
(2S)-2-amino-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide
CID 121411655
N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-[1-(2,2-difluoroethyl)piperidin-4-yl]acetamide
CID 129241478
N-[1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-(4-fluoropiperidin-4-yl)acetamide
CID 146316841
tert-butyl N-[1-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-2-oxoethyl]cyclopropyl]carbamate
CID 146316816
(2S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]-2-hydroxy-3-methylbutanamide
CID 121411608
(2R)-N-[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)propanamide
CID 146329280

Frequently Asked Questions

What is the IUPAC name of [3-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamic acid?
The IUPAC name of [3-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamic acid (CID 129240989) is [3-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [3-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [3-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamic acid is C[C@H]1C[C@@H](NC(=O)C(NC(=O)O)C(F)(F)F)CN(c2ccc(C#N)c3nccnc23)C1.
What is the InChIKey of [3-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamic acid?
The InChIKey is PGGVUSWWCMIGHB-FBQUQXAYSA-N. The full InChI is InChI=1S/C19H19F3N6O3/c1-10-6-12(26-17(29)16(19(20,21)22)27-18(30)31)9-28(8-10)13-3-2-11(7-23)14-15(13)25-5-4-24-14/h2-5,10,12,16,27H,6,8-9H2,1H3,(H,26,29)(H,30,31)/t10-,12+,16?/m0/s1.
What are the key properties of [3-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamic acid?
[3-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamic acid has a molecular weight of 436.39 g/mol, XLogP of 2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]-1,1,1-trifluoro-3-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 129240989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).