(3R,6S)-2-[[2,5-difluoro-4-[(1S,5R)-6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane

C25H24F5N5S — CID 139528783

IUPAC(3R,6S)-2-[[2,5-difluoro-4-[(1S,5R)-6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane
SMILESFc1cc(N2C[C@@H]3C(n4cnnc4)[C@@H]3C2)c(F)cc1CN1S[C@H](c2ccccc2)CC[C@@H]1C(F)(F)F
InChIInChI=1S/C25H24F5N5S/c26-19-9-21(33-11-17-18(12-33)24(17)34-13-31-32-14-34)20(27)8-16(19)10-35-23(25(28,29)30)7-6-22(36-35)15-4-2-1-3-5-15/h1-5,8-9,13-14,17-18,22-24H,6-7,10-12H2/t17-,18+,22-,23+,24?/m0/s1
InChIKeyHDINHHRVAKSJSL-IJLYSNTGSA-N
MW521.56 g/mol
LogP5.78
Rot. Bonds5

About (3R,6S)-2-[[2,5-difluoro-4-[(1S,5R)-6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane

(3R,6S)-2-[[2,5-difluoro-4-[(1S,5R)-6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane (PubChem CID 139528783) has the molecular formula C25H24F5N5S and a molecular weight of 521.56 g/mol. Its IUPAC name is (3R,6S)-2-[[2,5-difluoro-4-[(1S,5R)-6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane.

Molecular Properties

Compound Name(3R,6S)-2-[[2,5-difluoro-4-[(1S,5R)-6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane
PubChem CID139528783
Molecular FormulaC25H24F5N5S
Molecular Weight521.56 g/mol
Exact Mass521.17
IUPAC Name(3R,6S)-2-[[2,5-difluoro-4-[(1S,5R)-6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane
SMILESFc1cc(N2C[C@@H]3C(n4cnnc4)[C@@H]3C2)c(F)cc1CN1S[C@H](c2ccccc2)CC[C@@H]1C(F)(F)F
InChIInChI=1S/C25H24F5N5S/c26-19-9-21(33-11-17-18(12-33)24(17)34-13-31-32-14-34)20(27)8-16(19)10-35-23(25(28,29)30)7-6-22(36-35)15-4-2-1-3-5-15/h1-5,8-9,13-14,17-18,22-24H,6-7,10-12H2/t17-,18+,22-,23+,24?/m0/s1
InChIKeyHDINHHRVAKSJSL-IJLYSNTGSA-N
XLogP5.78
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.56
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R,6S)-2-[[2,5-difluoro-4-[(1S,5R)-6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane with MolForge

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Related Compounds

US9751873, Example 21
CID 118223031
CID 118223074
CID 118223074
(7S)-2-[[2,5-difluoro-4-[(1R,5S)-6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-7-phenylthiazepane 1,1-dioxide
CID 118223093
US9751873, Example 147
CID 91824144
US9751873, Example 154
CID 118223083
US9751873, Example 112
CID 118222921
US9751873, Example 72
CID 118222936
US9751873, Example 69
CID 118222937
US9751873, Example 90
CID 118222951
US9751873, Example 76
CID 118222956
US9751873, Example 95
CID 118222957
US9751873, Example 98
CID 118222961

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-2-[[2,5-difluoro-4-[(1S,5R)-6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane?
The IUPAC name of (3R,6S)-2-[[2,5-difluoro-4-[(1S,5R)-6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane (CID 139528783) is (3R,6S)-2-[[2,5-difluoro-4-[(1S,5R)-6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane.
What is the SMILES notation for (3R,6S)-2-[[2,5-difluoro-4-[(1S,5R)-6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane?
The canonical SMILES for (3R,6S)-2-[[2,5-difluoro-4-[(1S,5R)-6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane is Fc1cc(N2C[C@@H]3C(n4cnnc4)[C@@H]3C2)c(F)cc1CN1S[C@H](c2ccccc2)CC[C@@H]1C(F)(F)F.
What is the InChIKey of (3R,6S)-2-[[2,5-difluoro-4-[(1S,5R)-6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane?
The InChIKey is HDINHHRVAKSJSL-IJLYSNTGSA-N. The full InChI is InChI=1S/C25H24F5N5S/c26-19-9-21(33-11-17-18(12-33)24(17)34-13-31-32-14-34)20(27)8-16(19)10-35-23(25(28,29)30)7-6-22(36-35)15-4-2-1-3-5-15/h1-5,8-9,13-14,17-18,22-24H,6-7,10-12H2/t17-,18+,22-,23+,24?/m0/s1.
What are the key properties of (3R,6S)-2-[[2,5-difluoro-4-[(1S,5R)-6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane?
(3R,6S)-2-[[2,5-difluoro-4-[(1S,5R)-6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane has a molecular weight of 521.56 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-2-[[2,5-difluoro-4-[(1S,5R)-6-(1,2,4-triazol-4-yl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane is sourced from PubChem (CID 139528783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).