[15-chloro-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]-[(2S,4R)-2,4-dimethylpiperidin-1-yl]methanone

C23H22ClF3N4O — CID 994047

IUPAC[15-chloro-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]-[(2S,4R)-2,4-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1CCN(C(=O)c2nn3c(C(F)(F)F)c4c(nc3c2Cl)-c2ccccc2CC4)[C@@H](C)C1
InChIInChI=1S/C23H22ClF3N4O/c1-12-9-10-30(13(2)11-12)22(32)19-17(24)21-28-18-15-6-4-3-5-14(15)7-8-16(18)20(23(25,26)27)31(21)29-19/h3-6,12-13H,7-11H2,1-2H3/t12-,13+/m1/s1
InChIKeyRXPRFRZRQQBNDY-OLZOCXBDSA-N
MW462.90 g/mol
LogP5.43
Rot. Bonds1

About [15-chloro-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]-[(2S,4R)-2,4-dimethylpiperidin-1-yl]methanone

[15-chloro-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]-[(2S,4R)-2,4-dimethylpiperidin-1-yl]methanone (PubChem CID 994047) has the molecular formula C23H22ClF3N4O and a molecular weight of 462.90 g/mol. Its IUPAC name is [15-chloro-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]-[(2S,4R)-2,4-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[15-chloro-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]-[(2S,4R)-2,4-dimethylpiperidin-1-yl]methanone
PubChem CID994047
Molecular FormulaC23H22ClF3N4O
Molecular Weight462.90 g/mol
Exact Mass462.14
IUPAC Name[15-chloro-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]-[(2S,4R)-2,4-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1CCN(C(=O)c2nn3c(C(F)(F)F)c4c(nc3c2Cl)-c2ccccc2CC4)[C@@H](C)C1
InChIInChI=1S/C23H22ClF3N4O/c1-12-9-10-30(13(2)11-12)22(32)19-17(24)21-28-18-15-6-4-3-5-14(15)7-8-16(18)20(23(25,26)27)31(21)29-19/h3-6,12-13H,7-11H2,1-2H3/t12-,13+/m1/s1
InChIKeyRXPRFRZRQQBNDY-OLZOCXBDSA-N
XLogP5.43
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.90
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [15-chloro-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]-[(2S,4R)-2,4-dimethylpiperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [15-chloro-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]-[(2S,4R)-2,4-dimethylpiperidin-1-yl]methanone?
The IUPAC name of [15-chloro-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]-[(2S,4R)-2,4-dimethylpiperidin-1-yl]methanone (CID 994047) is [15-chloro-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]-[(2S,4R)-2,4-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for [15-chloro-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]-[(2S,4R)-2,4-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for [15-chloro-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]-[(2S,4R)-2,4-dimethylpiperidin-1-yl]methanone is C[C@@H]1CCN(C(=O)c2nn3c(C(F)(F)F)c4c(nc3c2Cl)-c2ccccc2CC4)[C@@H](C)C1.
What is the InChIKey of [15-chloro-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]-[(2S,4R)-2,4-dimethylpiperidin-1-yl]methanone?
The InChIKey is RXPRFRZRQQBNDY-OLZOCXBDSA-N. The full InChI is InChI=1S/C23H22ClF3N4O/c1-12-9-10-30(13(2)11-12)22(32)19-17(24)21-28-18-15-6-4-3-5-14(15)7-8-16(18)20(23(25,26)27)31(21)29-19/h3-6,12-13H,7-11H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of [15-chloro-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]-[(2S,4R)-2,4-dimethylpiperidin-1-yl]methanone?
[15-chloro-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]-[(2S,4R)-2,4-dimethylpiperidin-1-yl]methanone has a molecular weight of 462.90 g/mol, XLogP of 5.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [15-chloro-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaen-14-yl]-[(2S,4R)-2,4-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 994047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).