[2-amino-4-(trifluoromethoxy)phenyl]-[4-(12-fluoro-4-oxa-8,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl)piperidin-1-yl]methanone

C23H22F4N4O3 — CID 177182876

IUPAC[2-amino-4-(trifluoromethoxy)phenyl]-[4-(12-fluoro-4-oxa-8,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl)piperidin-1-yl]methanone
SMILESNc1cc(OC(F)(F)F)ccc1C(=O)N1CCC(c2c(F)cnc3[nH]c4c(c23)COCC4)CC1
InChIInChI=1S/C23H22F4N4O3/c24-16-10-29-21-20(15-11-33-8-5-18(15)30-21)19(16)12-3-6-31(7-4-12)22(32)14-2-1-13(9-17(14)28)34-23(25,26)27/h1-2,9-10,12H,3-8,11,28H2,(H,29,30)
InChIKeyJBDBFJFWUPCMLC-UHFFFAOYSA-N
MW478.45 g/mol
LogP4.28
Rot. Bonds3

About [2-amino-4-(trifluoromethoxy)phenyl]-[4-(12-fluoro-4-oxa-8,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl)piperidin-1-yl]methanone

[2-amino-4-(trifluoromethoxy)phenyl]-[4-(12-fluoro-4-oxa-8,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl)piperidin-1-yl]methanone (PubChem CID 177182876) has the molecular formula C23H22F4N4O3 and a molecular weight of 478.45 g/mol. Its IUPAC name is [2-amino-4-(trifluoromethoxy)phenyl]-[4-(12-fluoro-4-oxa-8,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-amino-4-(trifluoromethoxy)phenyl]-[4-(12-fluoro-4-oxa-8,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl)piperidin-1-yl]methanone
PubChem CID177182876
Molecular FormulaC23H22F4N4O3
Molecular Weight478.45 g/mol
Exact Mass478.16
IUPAC Name[2-amino-4-(trifluoromethoxy)phenyl]-[4-(12-fluoro-4-oxa-8,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl)piperidin-1-yl]methanone
SMILESNc1cc(OC(F)(F)F)ccc1C(=O)N1CCC(c2c(F)cnc3[nH]c4c(c23)COCC4)CC1
InChIInChI=1S/C23H22F4N4O3/c24-16-10-29-21-20(15-11-33-8-5-18(15)30-21)19(16)12-3-6-31(7-4-12)22(32)14-2-1-13(9-17(14)28)34-23(25,26)27/h1-2,9-10,12H,3-8,11,28H2,(H,29,30)
InChIKeyJBDBFJFWUPCMLC-UHFFFAOYSA-N
XLogP4.28
TPSA93.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-amino-4-(trifluoromethoxy)phenyl]-[4-(12-fluoro-4-oxa-8,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl)piperidin-1-yl]methanone with MolForge

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Related Compounds

[2-amino-4-(trifluoromethoxy)phenyl]-[4-[(12S)-4-fluoro-12-hydroxy-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperidin-1-yl]methanone
CID 177182958
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[(12S)-4-fluoro-12-methoxy-6,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperidin-1-yl]methanone
CID 177182940
4-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-fluorospiro[5,7,8,9-tetrahydropyrido[2,3-b]indole-6,2'-cyclobutane]-1'-one
CID 177182799
[2-amino-4-(trifluoromethoxy)phenyl]-[4-(3-fluorospiro[5,7,8,9-tetrahydropyrido[2,3-b]indole-6,3'-azetidine]-4-yl)piperidin-1-yl]methanone
CID 177183041
[2-amino-4-(trifluoromethoxy)phenyl]-[4-(11-fluorospiro[7,9-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-3,3'-oxolane]-12-yl)piperidin-1-yl]methanone
CID 177182951
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[(2S,7R)-15-fluoro-5-oxa-11,13-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),12,14,16-tetraen-16-yl]piperidin-1-yl]methanone
CID 177182996
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[(3S,8S)-13-fluoro-6,15,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-12-yl]piperidin-1-yl]methanone
CID 177182765
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-fluoro-2-(1-methylazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone
CID 162749131
[4-[4-fluoro-12-(oxetan-3-yl)-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 177183005
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[6-fluoro-2-(1-methylpiperidin-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]methanone
CID 164921735
[4-[(3S,8R)-13-fluoro-6-oxa-15,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-12-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 177183018
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[5-fluoro-2-(1-methylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone
CID 162749175

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(trifluoromethoxy)phenyl]-[4-(12-fluoro-4-oxa-8,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl)piperidin-1-yl]methanone?
The IUPAC name of [2-amino-4-(trifluoromethoxy)phenyl]-[4-(12-fluoro-4-oxa-8,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl)piperidin-1-yl]methanone (CID 177182876) is [2-amino-4-(trifluoromethoxy)phenyl]-[4-(12-fluoro-4-oxa-8,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [2-amino-4-(trifluoromethoxy)phenyl]-[4-(12-fluoro-4-oxa-8,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl)piperidin-1-yl]methanone?
The canonical SMILES for [2-amino-4-(trifluoromethoxy)phenyl]-[4-(12-fluoro-4-oxa-8,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl)piperidin-1-yl]methanone is Nc1cc(OC(F)(F)F)ccc1C(=O)N1CCC(c2c(F)cnc3[nH]c4c(c23)COCC4)CC1.
What is the InChIKey of [2-amino-4-(trifluoromethoxy)phenyl]-[4-(12-fluoro-4-oxa-8,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl)piperidin-1-yl]methanone?
The InChIKey is JBDBFJFWUPCMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4O3/c24-16-10-29-21-20(15-11-33-8-5-18(15)30-21)19(16)12-3-6-31(7-4-12)22(32)14-2-1-13(9-17(14)28)34-23(25,26)27/h1-2,9-10,12H,3-8,11,28H2,(H,29,30).
What are the key properties of [2-amino-4-(trifluoromethoxy)phenyl]-[4-(12-fluoro-4-oxa-8,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl)piperidin-1-yl]methanone?
[2-amino-4-(trifluoromethoxy)phenyl]-[4-(12-fluoro-4-oxa-8,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl)piperidin-1-yl]methanone has a molecular weight of 478.45 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(trifluoromethoxy)phenyl]-[4-(12-fluoro-4-oxa-8,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-13-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 177182876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).