[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-[(4S,5R)-5,6-dimethyl-4-phenyl-1,3,6-oxadiazepan-3-yl]methanone

C30H27F6N5O2 — CID 162580483

IUPAC[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-[(4S,5R)-5,6-dimethyl-4-phenyl-1,3,6-oxadiazepan-3-yl]methanone
SMILESC[C@@H]1[C@H](c2ccccc2)N(C(=O)c2nnn(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2-c2ccccc2)COCN1C
InChIInChI=1S/C30H27F6N5O2/c1-19-26(21-9-5-3-6-10-21)40(18-43-17-39(19)2)28(42)25-27(22-11-7-4-8-12-22)41(38-37-25)16-20-13-23(29(31,32)33)15-24(14-20)30(34,35)36/h3-15,19,26H,16-18H2,1-2H3/t19-,26-/m1/s1
InChIKeyJFROKMVPBFSJSY-NIYFSFCBSA-N
MW603.57 g/mol
LogP6.48
Rot. Bonds5

About [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-[(4S,5R)-5,6-dimethyl-4-phenyl-1,3,6-oxadiazepan-3-yl]methanone

[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-[(4S,5R)-5,6-dimethyl-4-phenyl-1,3,6-oxadiazepan-3-yl]methanone (PubChem CID 162580483) has the molecular formula C30H27F6N5O2 and a molecular weight of 603.57 g/mol. Its IUPAC name is [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-[(4S,5R)-5,6-dimethyl-4-phenyl-1,3,6-oxadiazepan-3-yl]methanone.

Molecular Properties

Compound Name[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-[(4S,5R)-5,6-dimethyl-4-phenyl-1,3,6-oxadiazepan-3-yl]methanone
PubChem CID162580483
Molecular FormulaC30H27F6N5O2
Molecular Weight603.57 g/mol
Exact Mass603.21
IUPAC Name[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-[(4S,5R)-5,6-dimethyl-4-phenyl-1,3,6-oxadiazepan-3-yl]methanone
SMILESC[C@@H]1[C@H](c2ccccc2)N(C(=O)c2nnn(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2-c2ccccc2)COCN1C
InChIInChI=1S/C30H27F6N5O2/c1-19-26(21-9-5-3-6-10-21)40(18-43-17-39(19)2)28(42)25-27(22-11-7-4-8-12-22)41(38-37-25)16-20-13-23(29(31,32)33)15-24(14-20)30(34,35)36/h3-15,19,26H,16-18H2,1-2H3/t19-,26-/m1/s1
InChIKeyJFROKMVPBFSJSY-NIYFSFCBSA-N
XLogP6.48
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.57
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-[(4S,5R)-5,6-dimethyl-4-phenyl-1,3,6-oxadiazepan-3-yl]methanone?
The IUPAC name of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-[(4S,5R)-5,6-dimethyl-4-phenyl-1,3,6-oxadiazepan-3-yl]methanone (CID 162580483) is [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-[(4S,5R)-5,6-dimethyl-4-phenyl-1,3,6-oxadiazepan-3-yl]methanone.
What is the SMILES notation for [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-[(4S,5R)-5,6-dimethyl-4-phenyl-1,3,6-oxadiazepan-3-yl]methanone?
The canonical SMILES for [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-[(4S,5R)-5,6-dimethyl-4-phenyl-1,3,6-oxadiazepan-3-yl]methanone is C[C@@H]1[C@H](c2ccccc2)N(C(=O)c2nnn(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2-c2ccccc2)COCN1C.
What is the InChIKey of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-[(4S,5R)-5,6-dimethyl-4-phenyl-1,3,6-oxadiazepan-3-yl]methanone?
The InChIKey is JFROKMVPBFSJSY-NIYFSFCBSA-N. The full InChI is InChI=1S/C30H27F6N5O2/c1-19-26(21-9-5-3-6-10-21)40(18-43-17-39(19)2)28(42)25-27(22-11-7-4-8-12-22)41(38-37-25)16-20-13-23(29(31,32)33)15-24(14-20)30(34,35)36/h3-15,19,26H,16-18H2,1-2H3/t19-,26-/m1/s1.
What are the key properties of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-[(4S,5R)-5,6-dimethyl-4-phenyl-1,3,6-oxadiazepan-3-yl]methanone?
[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-[(4S,5R)-5,6-dimethyl-4-phenyl-1,3,6-oxadiazepan-3-yl]methanone has a molecular weight of 603.57 g/mol, XLogP of 6.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-[(4S,5R)-5,6-dimethyl-4-phenyl-1,3,6-oxadiazepan-3-yl]methanone is sourced from PubChem (CID 162580483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).