5-[(8S)-16-[(3,3-difluoropiperidin-1-yl)methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline

C28H32F7N7O2 — CID 170421963

IUPAC5-[(8S)-16-[(3,3-difluoropiperidin-1-yl)methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline
SMILESCc1c(F)c(N)cc(-c2nc3c4c(nc(OCN5CCCC(F)(F)C5)nc4c2F)NCC(C)NCC[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C28H32F7N7O2/c1-13-10-38-24-18-23(40-26(41-24)43-12-42-8-4-6-27(31,32)11-42)21(30)22(39-25(18)44-14(2)5-7-37-13)16-9-17(36)20(29)15(3)19(16)28(33,34)35/h9,13-14,37H,4-8,10-12,36H2,1-3H3,(H,38,40,41)/t13?,14-/m0/s1
InChIKeyRHIORYPGSZUEQH-KZUDCZAMSA-N
MW631.60 g/mol
LogP5.51
Rot. Bonds4

About 5-[(8S)-16-[(3,3-difluoropiperidin-1-yl)methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline

5-[(8S)-16-[(3,3-difluoropiperidin-1-yl)methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline (PubChem CID 170421963) has the molecular formula C28H32F7N7O2 and a molecular weight of 631.60 g/mol. Its IUPAC name is 5-[(8S)-16-[(3,3-difluoropiperidin-1-yl)methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-[(8S)-16-[(3,3-difluoropiperidin-1-yl)methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline
PubChem CID170421963
Molecular FormulaC28H32F7N7O2
Molecular Weight631.60 g/mol
Exact Mass631.25
IUPAC Name5-[(8S)-16-[(3,3-difluoropiperidin-1-yl)methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline
SMILESCc1c(F)c(N)cc(-c2nc3c4c(nc(OCN5CCCC(F)(F)C5)nc4c2F)NCC(C)NCC[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C28H32F7N7O2/c1-13-10-38-24-18-23(40-26(41-24)43-12-42-8-4-6-27(31,32)11-42)21(30)22(39-25(18)44-14(2)5-7-37-13)16-9-17(36)20(29)15(3)19(16)28(33,34)35/h9,13-14,37H,4-8,10-12,36H2,1-3H3,(H,38,40,41)/t13?,14-/m0/s1
InChIKeyRHIORYPGSZUEQH-KZUDCZAMSA-N
XLogP5.51
TPSA110.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.60
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[(8S)-16-[(3,3-difluoropiperidin-1-yl)methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(8S)-16-[(3,3-difluoropiperidin-1-yl)methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline?
The IUPAC name of 5-[(8S)-16-[(3,3-difluoropiperidin-1-yl)methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline (CID 170421963) is 5-[(8S)-16-[(3,3-difluoropiperidin-1-yl)methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for 5-[(8S)-16-[(3,3-difluoropiperidin-1-yl)methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline?
The canonical SMILES for 5-[(8S)-16-[(3,3-difluoropiperidin-1-yl)methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline is Cc1c(F)c(N)cc(-c2nc3c4c(nc(OCN5CCCC(F)(F)C5)nc4c2F)NCC(C)NCC[C@H](C)O3)c1C(F)(F)F.
What is the InChIKey of 5-[(8S)-16-[(3,3-difluoropiperidin-1-yl)methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline?
The InChIKey is RHIORYPGSZUEQH-KZUDCZAMSA-N. The full InChI is InChI=1S/C28H32F7N7O2/c1-13-10-38-24-18-23(40-26(41-24)43-12-42-8-4-6-27(31,32)11-42)21(30)22(39-25(18)44-14(2)5-7-37-13)16-9-17(36)20(29)15(3)19(16)28(33,34)35/h9,13-14,37H,4-8,10-12,36H2,1-3H3,(H,38,40,41)/t13?,14-/m0/s1.
What are the key properties of 5-[(8S)-16-[(3,3-difluoropiperidin-1-yl)methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline?
5-[(8S)-16-[(3,3-difluoropiperidin-1-yl)methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline has a molecular weight of 631.60 g/mol, XLogP of 5.51, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(8S)-16-[(3,3-difluoropiperidin-1-yl)methoxy]-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-2-fluoro-3-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 170421963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).