[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

C27H29F4N5O2 — CID 177182765

IUPAC[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
SMILESNc1cc(OC(F)(F)F)ccc1C(=O)N1CCC(c2c(F)cnc3[nH]c4c(c23)C[C@@H]2CNCC[C@H]2C4)CC1
InChIInChI=1S/C27H29F4N5O2/c28-20-13-34-25-24(19-9-16-12-33-6-3-15(16)10-22(19)35-25)23(20)14-4-7-36(8-5-14)26(37)18-2-1-17(11-21(18)32)38-27(29,30)31/h1-2,11,13-16,33H,3-10,12,32H2,(H,34,35)/t15-,16+/m0/s1
InChIKeySQPONDNCBNBIMB-JKSUJKDBSA-N
MW531.55 g/mol
LogP4.53
Rot. Bonds3

About [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

[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 (PubChem CID 177182765) has the molecular formula C27H29F4N5O2 and a molecular weight of 531.55 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID177182765
Molecular FormulaC27H29F4N5O2
Molecular Weight531.55 g/mol
Exact Mass531.23
IUPAC Name[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
SMILESNc1cc(OC(F)(F)F)ccc1C(=O)N1CCC(c2c(F)cnc3[nH]c4c(c23)C[C@@H]2CNCC[C@H]2C4)CC1
InChIInChI=1S/C27H29F4N5O2/c28-20-13-34-25-24(19-9-16-12-33-6-3-15(16)10-22(19)35-25)23(20)14-4-7-36(8-5-14)26(37)18-2-1-17(11-21(18)32)38-27(29,30)31/h1-2,11,13-16,33H,3-10,12,32H2,(H,34,35)/t15-,16+/m0/s1
InChIKeySQPONDNCBNBIMB-JKSUJKDBSA-N
XLogP4.53
TPSA96.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.55
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [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 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-(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
[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
[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
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-[(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
[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-(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-[5-fluoro-2-(1-methylazetidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]methanone
CID 162749131
[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-[(1R,12S)-7-fluoro-3,5-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraen-8-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 177182750
[4-[(1R,12R)-7-fluoro-3,5-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraen-8-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 177182744

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Nc1cc(OC(F)(F)F)ccc1C(=O)N1CCC(c2c(F)cnc3[nH]c4c(c23)C[C@@H]2CNCC[C@H]2C4)CC1.
What is the InChIKey of [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?
The InChIKey is SQPONDNCBNBIMB-JKSUJKDBSA-N. The full InChI is InChI=1S/C27H29F4N5O2/c28-20-13-34-25-24(19-9-16-12-33-6-3-15(16)10-22(19)35-25)23(20)14-4-7-36(8-5-14)26(37)18-2-1-17(11-21(18)32)38-27(29,30)31/h1-2,11,13-16,33H,3-10,12,32H2,(H,34,35)/t15-,16+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 531.55 g/mol, XLogP of 4.53, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 177182765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).