13-[(3S,4S)-4-(3,4,5-trifluorophenyl)piperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide

C21H19F3N4O2S — CID 169098666

IUPAC13-[(3S,4S)-4-(3,4,5-trifluorophenyl)piperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
SMILESNC(=O)c1sc2c(c1[C@H]1CNCC[C@@H]1c1cc(F)c(F)c(F)c1)-c1ccnn1CCO2
InChIInChI=1S/C21H19F3N4O2S/c22-13-7-10(8-14(23)18(13)24)11-1-3-26-9-12(11)16-17-15-2-4-27-28(15)5-6-30-21(17)31-19(16)20(25)29/h2,4,7-8,11-12,26H,1,3,5-6,9H2,(H2,25,29)/t11-,12+/m1/s1
InChIKeyUMIXBSQMHRTGHL-NEPJUHHUSA-N
MW448.47 g/mol
LogP3.38
Rot. Bonds3

About 13-[(3S,4S)-4-(3,4,5-trifluorophenyl)piperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide

13-[(3S,4S)-4-(3,4,5-trifluorophenyl)piperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide (PubChem CID 169098666) has the molecular formula C21H19F3N4O2S and a molecular weight of 448.47 g/mol. Its IUPAC name is 13-[(3S,4S)-4-(3,4,5-trifluorophenyl)piperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide.

Molecular Properties

Compound Name13-[(3S,4S)-4-(3,4,5-trifluorophenyl)piperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
PubChem CID169098666
Molecular FormulaC21H19F3N4O2S
Molecular Weight448.47 g/mol
Exact Mass448.12
IUPAC Name13-[(3S,4S)-4-(3,4,5-trifluorophenyl)piperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
SMILESNC(=O)c1sc2c(c1[C@H]1CNCC[C@@H]1c1cc(F)c(F)c(F)c1)-c1ccnn1CCO2
InChIInChI=1S/C21H19F3N4O2S/c22-13-7-10(8-14(23)18(13)24)11-1-3-26-9-12(11)16-17-15-2-4-27-28(15)5-6-30-21(17)31-19(16)20(25)29/h2,4,7-8,11-12,26H,1,3,5-6,9H2,(H2,25,29)/t11-,12+/m1/s1
InChIKeyUMIXBSQMHRTGHL-NEPJUHHUSA-N
XLogP3.38
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-3-ethyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 169098707
(3S,4R)-4-(3,4-difluorophenyl)-N-[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]piperidine-3-carboxamide
CID 135274963
N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-ethylpyrazol-3-yl)-2-fluorobenzamide;hydrochloride
CID 164614857
(3R,4S)-3-[4-cyclopropyl-5-(2,3-dichlorophenyl)-1,2,4-triazol-3-yl]-4-(3,4-difluorophenyl)piperidine
CID 58083348
2-fluoro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide
CID 155555262
N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 63005768
N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide;hydrochloride
CID 155512930
3-(3-chlorophenyl)-4-(3,4-difluorophenyl)piperidine
CID 79433508
N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119708015
4-(4-chloro-3-fluorophenyl)-3-(4-chlorophenyl)piperidine
CID 79433397
(2-methylpyrazol-3-yl)-pyrrolidin-3-ylmethanone
CID 116568222
(3R)-N-(2-methylpyrazol-3-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 130748052

Frequently Asked Questions

What is the IUPAC name of 13-[(3S,4S)-4-(3,4,5-trifluorophenyl)piperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?
The IUPAC name of 13-[(3S,4S)-4-(3,4,5-trifluorophenyl)piperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide (CID 169098666) is 13-[(3S,4S)-4-(3,4,5-trifluorophenyl)piperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide.
What is the SMILES notation for 13-[(3S,4S)-4-(3,4,5-trifluorophenyl)piperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?
The canonical SMILES for 13-[(3S,4S)-4-(3,4,5-trifluorophenyl)piperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide is NC(=O)c1sc2c(c1[C@H]1CNCC[C@@H]1c1cc(F)c(F)c(F)c1)-c1ccnn1CCO2.
What is the InChIKey of 13-[(3S,4S)-4-(3,4,5-trifluorophenyl)piperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?
The InChIKey is UMIXBSQMHRTGHL-NEPJUHHUSA-N. The full InChI is InChI=1S/C21H19F3N4O2S/c22-13-7-10(8-14(23)18(13)24)11-1-3-26-9-12(11)16-17-15-2-4-27-28(15)5-6-30-21(17)31-19(16)20(25)29/h2,4,7-8,11-12,26H,1,3,5-6,9H2,(H2,25,29)/t11-,12+/m1/s1.
What are the key properties of 13-[(3S,4S)-4-(3,4,5-trifluorophenyl)piperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?
13-[(3S,4S)-4-(3,4,5-trifluorophenyl)piperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide has a molecular weight of 448.47 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(3S,4S)-4-(3,4,5-trifluorophenyl)piperidin-3-yl]-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide is sourced from PubChem (CID 169098666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).